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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-06-03 13:01:54
- u2004376
- Member
- Registered: 2024-04-30
- Posts: 7
Plotting dyson orbitals - no DysonOrb files generated
Hello everyone,
I've been encountering some challenges while attempting to generate Dyson orbitals for a calculation involving H2O using the methodology outlined in the article "OpenMolcas: From Source Code to Insight" https://pubs.acs.org/doi/10.1021/acs.jctc.9b00532. I utilized the input provided in the article's supplementary information, but unfortunately, I haven't been successful in obtaining the DysonOrb files. Here's a snippet of the relevant input:
&GATEWAY
coord=h2o.xyz
BASIS
ANO-S-VDZ
Group
nosym
&SEWARD
&SCF
* ----- Calculate 2 PES initial states for singlet H2O
>> COPY $Project.ScfOrb INPORB
&RASSCF
LUMORB
Spin
1
nActEl
6 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
2 2 1
>> COPY $Project.JobIph S.JobIph
* ----- Calculate 3 PES final states for doublet H2O-
>> COPY $Project.RasOrb INPORB
&RASSCF
LUMORB
Spin
2
nActEl
5 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
3 3 1
>> COPY $Project.JobIph D.JobIph
* ----- Calculate state interactions
>> COPY S.JobIph JOB001
>> COPY D.JobIph JOB002
&RASSI
SpinOrbit
DYSOn
DYSExport
2 1Upon running the calculation, I received a warning about incomplete integrals and encountered issues with copying grid files. Despite these challenges, Dyson amplitudes were calculated, but the DysonOrb files were not generated.
I would greatly appreciate any insights or suggestions on how to troubleshoot this issue. Additionally, if anyone has experience plotting Dyson orbitals or has recommendations for visualization software, I would be grateful for any guidance in that regard.
I am pasting here the portion of output file from RASSI section:
&RASSI
only a single process is used, running in SERIAL mode
available to each process: 3.0 GB of memory, 1 thread?
pid: 2779
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
Header from SEWARD:
Integrals generated by Gateway/Seward, Sun Jun 2 13:03:05 2024
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 6
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 50
Specific data for JOBIPH file JOB002
-------------------------------------
Header from SEWARD:
Integrals generated by Gateway/Seward, Sun Jun 2 13:03:05 2024
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 2
ACTIVE ELECTRONS: 5
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 75
###############################################################################
###############################################################################
### ###
### ###
### WARNING: Incomplete integrals. ###
### ###
### ###
###############################################################################
###############################################################################
Spin-Orbit interaction calculation was requested
but this requires three components of AMFI
integrals. Add the keywords AMFI and ONEONLY to
the SEWARD input and recompute ONEINT.
Program will continue, but SO/EPRG/MAGN
calculations are disabled.
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
Nr of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 2 2
ACTIVE 5 5
SECONDARY 6 6
BASIS 13 13
RAS1 0 0
RAS2 5 5
RAS3 0 0
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
MLTPL 0 1 (HERMSING) MLTPL 0 1 (ANTITRIP) MLTPL 1 1 (HERMSING)
MLTPL 1 1 (ANTITRIP) MLTPL 1 2 (HERMSING) MLTPL 1 2 (ANTITRIP)
MLTPL 1 3 (HERMSING) MLTPL 1 3 (ANTITRIP) MLTPL 2 1 (HERMSING)
MLTPL 2 2 (HERMSING) MLTPL 2 3 (HERMSING) MLTPL 2 4 (HERMSING)
MLTPL 2 5 (HERMSING) MLTPL 2 6 (HERMSING) VELOCITY 1 (ANTISING)
VELOCITY 2 (ANTISING) VELOCITY 3 (ANTISING) ANGMOM 1 (ANTISING)
ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING) MLTPV 2 1 (ANTISING)
MLTPV 2 2 (ANTISING) MLTPV 2 3 (ANTISING) MLTPV 2 4 (ANTISING)
MLTPV 2 5 (ANTISING) MLTPV 2 6 (ANTISING)
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
A Hamiltonian matrix computed by RASSI.
Nr of states: 5
State: 1 2 3 4 5
JobIph: 1 1 2 2 2
Root nr: 1 2 1 2 3
HAMILTONIAN MATRIX FOR THE ORIGINAL STATES:
Diagonal, with energies
-76.01683014 -75.74817280 -75.61487269 -75.52834046 -75.34617115
OVERLAP MATRIX FOR THE ORIGINAL STATES:
Diagonal, with elements
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
:: RASSI State 1 Total energy: -76.01683014
:: RASSI State 2 Total energy: -75.74817280
:: RASSI State 3 Total energy: -75.61487269
:: RASSI State 4 Total energy: -75.52834046
:: RASSI State 5 Total energy: -75.34617115
****************************************************************************************************
* *
* Spin-free section *
* *
* Note: index according to input order, order according to energy. *
* *
****************************************************************************************************
SPIN-FREE ENERGIES:
(Shifted by EMIN (a.u.) = -76.0168301403)
SF State Relative EMIN(au) Rel lowest level(eV) D:o, cm**(-1)
1 0.0000000000 0.0000000000 0.0000
2 0.2686573362 7.3105385431 58963.4698
3 0.4019574546 10.9378195521 88219.4642
4 0.4884896805 13.2924813733 107211.0926
5 0.6706589897 18.2495608075 147192.6345
++ Dipole transition strengths (spin-free states):
-----------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 3.49144039E-02 8.09679091E+07 9.56992418E-19 1.69095772E-23 8.09679091E+07
3 4 2.13822273E-03 5.14422051E+05 2.50746826E-24 5.52942628E-21 5.14422051E+05
4 5 2.61057857E-03 3.44833520E-27 2.78354390E+06 5.27428860E-18 2.78354390E+06
-----------------------------------------------------------------------------------------------
--
++ Velocity transition strengths (spin-free states):
-------------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 4.67773151E-02 1.08478478E+08 3.40470619E-18 5.27870315E-23 1.08478478E+08
3 4 4.33658217E-02 1.04331203E+07 2.85589580E-22 9.06947210E-20 1.04331203E+07
4 5 2.05179813E-02 3.04432299E-23 2.18774115E+07 8.25550100E-17 2.18774115E+07
-----------------------------------------------------------------------------------------------
--
++ Length and velocity gauge comparison (spin-free states):
--------------------------------------------------------
--------------------------------------------------
A comparison between the dipole oscillator strengths in
length and velocity gauge will be performed
All dipole oscillator differences above the tolerance of 1.00000000E-01 will be printed
Due to basis set deficiency these oscillator may be problematic
The tolerance is defined as ABS(1-O_l/O_v)
O_l : dipole oscillator strength in length gauge
O_p : dipole oscillator strength in velocity gauge
--------------------------------------------------
Problematic transitions have been found
From To Difference (%) Osc. st. (len.) Osc. st. (vel.)
---------------------------------------------------------------
1 2 25.360394 3.49144039E-02 4.67773151E-02
3 4 95.069337 2.13822273E-03 4.33658217E-02
4 5 87.276631 2.61057857E-03 2.05179813E-02
---------------------------------------------------------------
Number of problematic transitions = 3
--
Electric-dipole - electric-octupole not included
Electric-dipole - magnetic-quadrupole not included
++ Dyson amplitudes (spin-free states):
-----------------------------------------------
for Dyson intensities at least 1.00000000E-05
From To BE (eV) Dyson intensity
-----------------------------------------------------------------------------------------------
1 3 10.938 0.92686E+00
1 4 13.292 0.93530E+00
1 5 18.250 0.94712E+00
2 3 3.627 0.89078E-01
2 4 5.982 0.13444E-04
****************************************************************************************************
* *
* Special properties section *
* *
****************************************************************************************************
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 SCRATCH 0.00 . 8/ 15 . 0.0/ 0.0 . 0/ 0
2 ANNI 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
3 RUNFILE 0.15 . 245/ 3876 . 1.7/ 27.9 . 0/ 0
4 ONEINT 1.38 . 0/ 740 . 0.0/ 680.0 . 0/ 0
5 JOB001 1.10 . 0/ 70 . 0.0/ 0.3 . 0/ 0
6 JOB002 1.11 . 0/ 76 . 0.0/ 0.3 . 0/ 0
7 ORDINT 0.28 . 2/ 6 . 0.1/ 1.1 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 4.03 . 255/ 4783 . 1.8/ 709.6 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 SCRATCH 87.5/ 100.0
2 ANNI 0.0/ 0.0
3 RUNFILE 28.6/ 11.7
4 ONEINT 0.0/ 97.3
5 JOB001 0.0/ 84.3
6 JOB002 0.0/ 81.6
7 ORDINT 100.0/ 66.7
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: rassi at Sun Jun 2 13:03:09 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o
--- Start Module: grid_it at Sun Jun 2 13:03:09 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GRID_IT
only a single process is used, running in SERIAL mode
available to each process: 3.0 GB of memory, 1 thread?
pid: 2782
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Grid file: /tmp/gibugeor/2382826/h2o/h2o.output.lus
Cartesian coordinates:
-----------------------------------------
No. Label X Y Z
-----------------------------------------
1 O1 0.00000 0.00000 0.00000
2 H2 0.00000 1.42986 -1.11282
3 H3 0.00000 -1.42986 -1.11282
-----------------------------------------
Grid Origin = -4.000000 -5.000000 -5.000000
Grid Axis Length = 8.000000 10.000000 8.000000
-----------------------------------------
Input vectors read from INPORB
Orbital file label: * RASSCF average (pseudo-natural) orbitals
Number of grid points in file: 19375
Total number of MOs : 13
Number MOs for grid : 6
Batches processed in increments of: 18432
GridName= 1 3 0.0000 (1.97) 2
GridName= 1 4 0.0000 (1.99) 2
GridName= 1 5 0.0000 (1.50) 2
GridName= 1 6 0.0000 (0.51) 2
GridName= 1 7 0.0000 (0.03) 2
--- Stop Module: grid_it at Sun Jun 2 13:03:09 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: h2o.output.lus xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o
>>> COPY h2o.* .
Error: file "/tmp/gibugeor/2382826/h2o/h2o.*" not found
.####################.
.# EMIL input error #.
.####################.
Timing: Wall=4.66 User=3.38 System=0.39Thank you in advance for your assistance!
Offline
#2 2024-06-03 13:59:59
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Plotting dyson orbitals - no DysonOrb files generated
You clearly did not use the file in the supporting information. You used the ANO-S-VDZ basis set instead of ANO-RCC-MB. ANO-RCC is a relativistic basis set that enables AMFI by default, ANO-S is not, and so spin-orbit RASSI won't work.
You also did not use the file that you gave as input, because that does not include grid_it, or ">>> COPY h2o.* ." (which is where the program stops, because wildcards are not supported, let alone the fact that you're trying to copy files onto themselves).
If you run the input file as provided:
* A small calculation of photo-electron spectroscopy (PES)
* of H2O -> H2O-
* ----- Initialize the calculation
&GATEWAY
Coord
3
O1 0.000000 0.000000 0.000000 Angstrom
H2 0.000000 0.756650 -0.588880 Angstrom
H3 0.000000 -0.756650 -0.588880 Angstrom
BASIS
ANO-RCC-MB
Group
nosym
&SEWARD
&SCF
* ----- Calculate 2 PES initial states for singlet H2O
>> COPY $Project.ScfOrb INPORB
&RASSCF
LUMORB
Spin
1
nActEl
6 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
2 2 1
>> COPY $Project.JobIph S.JobIph
* ----- Calculate 3 PES final states for doublet H2O-
>> COPY $Project.RasOrb INPORB
&RASSCF
LUMORB
Spin
2
nActEl
5 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
3 3 1
>> COPY $Project.JobIph D.JobIph
* ----- Calculate state interactions
>> COPY S.JobIph JOB001
>> COPY D.JobIph JOB002
&RASSI
SpinOrbit
* - Enable calculation of Dyson amplitudes
* - (Without DYSExport the spin-orbit amplitudes would be approximated
* - directly from the spin-fee Dyson amplitudes without explicit
* - construction of the spin-orbit Dyson orbitals, for all included
* - spin-orbit states)
DYSOn
* - Enable exportation of Dyson orbitals to molden format for the first
* - 2 spin-free and first 1 spin-orbit states as PES initial states
* - (A full calculation of spin-orbit amplitudes is performed, but only
* - for the PES initial states given below)
* - Dyson orbitals are contained in:
* - $Project.dys.molden.SF.<initialstate>
* - $Project.dys.molden.SO.<initialstate>.Re
* - $Project.dys.molden.SO.<initialstate>.Im
DYSExport
2 1you should get the corresponding molden files, for example:
h2o.dys.molden.SF.1
h2o.dys.molden.SF.2
h2o.dys.molden.SO.1.Im
h2o.dys.molden.SO.1.Rewhich you can open with Molden or Pegamoid or probably other programs.
Offline
#3 2024-06-03 14:48:15
- u2004376
- Member
- Registered: 2024-04-30
- Posts: 7
Re: Plotting dyson orbitals - no DysonOrb files generated
Thank you very much for correcting me! I made adjustments to the input file, switching to the ANO-RCC-MB basis set removing the command ">>> COPY h2o.* ." from the input.
The good news is that I no longer encounter any error stops during the calculation. However, despite these changes, I'm still facing difficulties in obtaining the DysonOrb files.
At this point, I'm uncertain if I am overlooking any additional mistakes. I would greatly appreciate any further insights or suggestions you might have on how to resolve this issue and successfully generate the Dyson orbitals.
Thank you again for your invaluable assistance!
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 21.10
OPENMOLCASO
OPE tag: dirty
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.20 *
* build b8bdab4388074501df379c1785d89b1b *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: pirineus69 (Linux)
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576
Definitions: _MOLCAS_;_I8_;_LINUX_;_MOLCAS_MPP_;_GA_
Parallel: ON (GA=ON)
------------------------------------------------------------------------
|
| Project: h2o
| Submitted from: /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
| Scratch area: /tmp/gibugeor/2399572/h2o
| Save outputs to: /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
| Molcas: /prod/apps/openmolcas/std/21.10
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /prod/apps/openmolcas/std/21.10/pymolcas
| MOLCAS_MOLDEN = ON
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /prod/apps/openmolcas/std/21.10
| MOLCAS_STRUCTURE = 0
| MOLCAS_TRAP = OFF
|
------------------------------------------------------------------------
++ --------- Input file ---------
&GATEWAY
Coord
3
O1 0.000000 0.000000 0.000000 Angstrom
H2 0.000000 0.756650 -0.588880 Angstrom
H3 0.000000 -0.756650 -0.588880 Angstrom
BASIS
ANO-RCC-MB
Group
nosym
&SEWARD
&SCF
>>> COPY $Project.ScfOrb INPORB
&RASSCF
LUMORB
Spin
1
nActEl
6 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
2 2 1
>>> COPY $Project.JobIph S.JobIph
>>> COPY $Project.RasOrb INPORB
&RASSCF
LUMORB
Spin
2
nActEl
5 0 0
Inactive
2
Ras1
0
Ras2
5
Ras3
0
CIRO
3 3 1
>>> COPY $Project.JobIph D.JobIph
>>> COPY S.JobIph JOB001
>>> COPY D.JobIph JOB002
&RASSI
SpinOrbit
DYSOn
DYSExport
2 1
-- ----------------------------------
--- Start Module: gateway at Mon Jun 3 15:35:34 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40647
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: O.ANO-RCC...2S1P.
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 2 X
p 9 1 X
Basis set label: H.ANO-RCC...1S.
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 8 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 O1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 H2 0.000000 1.429861 -1.112822 0.000000 0.756650 -0.588880
3 H3 0.000000 -1.429861 -1.112822 0.000000 -0.756650 -0.588880
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 O1 2 H2 3 H3
1 O1 0.000000
2 H2 1.811871 0.000000
3 H3 1.811871 2.859723 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 O1 2 H2 3 H3
1 O1 0.000000
2 H2 0.958801 0.000000
3 H3 0.958801 1.513300 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 O1 3 H3 104.21
1 O1 2 H2 3 H3 37.89
1 O1 3 H3 2 H2 37.89
--
Nuclear Potential Energy 9.18033588 au
--- Stop Module: gateway at Mon Jun 3 15:35:34 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
--- Start Module: seward at Mon Jun 3 15:35:34 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40651
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Orbital angular momentum around ( 0.0000 0.0000 -0.1245 )
Velocity quadrupole around ( 0.0000 0.0000 -0.1245 )
Atomic mean-field integrals
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 9.18033588 au
Basis set specifications :
Symmetry species a
Basis functions 7
Input file to MOLDEN was generated!
--- Stop Module: seward at Mon Jun 3 15:35:35 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: h2o.GssOrb h2o.guessorb.molden xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> h2o.GssOrb
--- Start Module: scf at Mon Jun 3 15:35:35 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40655
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Integrals generated by Gateway/Seward, Mon Jun 3 15:35:34 2024
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 O1 0.00000000 0.00000000 0.00000000
2 H2 0.00000000 0.75665000 -0.58888000
3 H3 0.00000000 -0.75665000 -0.58888000
-----------------------------------------------------
Nuclear repulsion energy = 9.18033588
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 5
Secondary orbitals 2
Deleted orbitals 0
Total number of orbitals 7
Number of basis functions 7
--
Molecular charge 0.000
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
Minimized density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: *Guess orbitals
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -75.943054016 -122.891369206 37.767979313 0.00E+00 0.16E+00* 0.14E+00* 0.42E+01 0.20E+02 None 0.
2 -75.992339936 -122.813740087 37.641064274 -0.49E-01* 0.44E-01* 0.40E-01* 0.60E+00 0.20E+02 EDIIS 0.
3 -75.995789577 -122.807885870 37.631760416 -0.34E-02* 0.13E-02* 0.14E-01* 0.29E-01 0.20E+02 c2DIIS 0.
4 -75.996049762 -122.805765765 37.629380126 -0.26E-03* 0.29E-03* 0.29E-03* 0.34E-02 0.20E+02 QNRc2DIIS 0.
5 -75.996050017 -122.806154992 37.629769098 -0.26E-06* 0.23E-03* 0.12E-03 0.37E-03 0.20E+02 QNRc2DIIS 0.
6 -75.996050078 -122.806202912 37.629816957 -0.61E-07* 0.41E-05 0.69E-05 0.58E-04 0.20E+02 QNRc2DIIS 0.
7 -75.996050078 -122.806222612 37.629836657 -0.68E-10 0.14E-05 0.11E-05 0.15E-05 0.20E+02 QNRc2DIIS 0.
Convergence after 7 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total SCF energy -75.9960500783
One-electron energy -122.8062226121
Two-electron energy 37.6298366569
Nuclear repulsion energy 9.1803358769
Kinetic energy (interpolated) 76.6369441566
Virial theorem 0.9916372699
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000020083
Max non-diagonal Fock matrix element 0.0000004811
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: SCF orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7
Energy -20.5624 -1.3714 -0.7124 -0.5852 -0.5419 0.4216 0.5941
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
1 O1 1s 1.0001 -0.0158 -0.0000 0.0255 0.0000 -0.1027 -0.0000
2 O1 2s 0.0016 0.8431 -0.0000 0.4474 0.0000 -0.9329 0.0000
3 O1 2px 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000
4 O1 2py 0.0000 0.0000 0.6654 0.0000 -0.0000 0.0000 1.0457
5 O1 2pz -0.0020 -0.1562 -0.0000 0.8377 0.0000 0.6977 0.0000
6 H2 1s -0.0009 0.1202 0.3897 -0.1965 -0.0000 0.8368 -0.9987
7 H3 1s -0.0009 0.1202 -0.3897 -0.1965 0.0000 0.8368 0.9987
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0003 0.6317 0.6317
2s 1.8494 0.0000 0.0000
2px 2.0000 0.0000 0.0000
2pz 1.6472 0.0000 0.0000
2py 1.2397 0.0000 0.0000
Total 8.7366 0.6317 0.6317
N-E -0.7366 0.3683 0.3683
Total electronic charge= 10.000000
Total charge= -0.000000
--
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -8.5445 -0.7278 -0.7278
Total -0.5445 0.2722 0.2722
--
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.999 non-bonded electrons on atom O1
NBO located 1.000 non-bonded electrons on atom O1
The remaining 3.511 electrons are to be considered as diffuse
--
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -7.4455E-16 Y= 8.7761E-14 Z= -2.2128E+00 Total= 2.2128E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -7.8553E+00 XY= 1.7539E-15 XZ= -9.4134E-18 YY= -5.4552E+00
YZ= -3.0164E-14 ZZ= -6.5968E+00
In traceless form (Debye*Ang)
XX= -1.8293E+00 XY= 2.6309E-15 XZ= -1.4120E-17 YY= 1.7708E+00
YZ= -4.5247E-14 ZZ= 5.8481E-02
--
Input file to MOLDEN was generated!
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 67 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: scf at Mon Jun 3 15:35:36 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: h2o.LprOrb h2o.LoProp.molden h2o.scf.molden h2o.ScfOrb xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
>>> COPY h2o.ScfOrb INPORB
--- Start Module: rasscf at Mon Jun 3 15:35:36 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40660
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Mon Jun 3 15:35:34 2024
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 O1 0.00000000 0.00000000 0.00000000
2 H2 0.00000000 0.75665000 -0.58888000
3 H3 0.00000000 -0.75665000 -0.58888000
-----------------------------------------------------
Nuclear repulsion energy = 9.18033588
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 4
Number of electrons in active shells 6
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 2
Number of active orbitals 5
Number of secondary orbitals 0
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 2
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 0
Deleted orbitals 0
Number of basis functions 7
--
++ CI expansion specifications:
----------------------------
Number of CSFs 50
Number of determinants 55
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
max. size of the explicit Hamiltonian 50
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
The MO-coefficients are taken from the file:
INPORB
Title: SCF orbitals
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 5 0 -75.79393567 0.00E+00 0.41E+00* 2 6 1 0.69E-01* 0.00 0.00 SX NO 0:00:00
2 1 5 0 -75.80526447 -0.11E-01* 0.15E+00* 2 4 1 -0.66E-02* 0.00 0.00 SX NO 0:00:00
3 1 5 0 -75.80663232 -0.14E-02* -0.60E-01 2 6 1 -0.30E-02* 0.00 0.00 SX NO 0:00:00
4 1 5 0 -75.80684579 -0.21E-03* 0.25E-01 2 6 1 -0.18E-02* 0.00 0.00 SX NO 0:00:00
5 1 5 0 -75.80688150 -0.36E-04* 0.17E-01 2 6 1 -0.86E-03* 0.00 1.70 LS YES 0:00:00
6 1 4 0 -75.80688866 -0.72E-05* 0.39E-03 2 6 1 -0.24E-03* 0.00 1.03 QN YES 0:00:00
7 1 4 0 -75.80688870 -0.42E-07* -0.38E-04 2 6 1 -0.44E-04 0.00 1.18 QN YES 0:00:00
8 1 3 0 -75.80688871 -0.14E-08 -0.62E-05 2 6 1 -0.45E-06 0.00 1.01 QN YES 0:00:00
Convergence after 8 iterations
9 1 3 0 -75.80688871 -0.11E-11 -0.62E-05 1 6 1 -0.22E-07 0.00 1.01 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -76.038894
conf/sym 11111 Coeff Weight
1 22200 -0.98547 0.97116
7 2u2d0 -0.06028 0.00363
17 u220d 0.05388 0.00290
23 20220 0.06763 0.00457
30 ud2ud -0.08736 0.00763
38 02202 0.07766 0.00603
printout of CI-coefficients larger than 0.05 for root 2
energy= -75.574883
conf/sym 11111 Coeff Weight
2 22ud0 -0.98229 0.96489
8 2ud20 0.07147 0.00511
18 u2dud -0.12850 0.01651
31 udu2d -0.05695 0.00324
39 02ud2 0.08345 0.00696
Natural orbitals and occupation numbers for root 1
sym 1: 1.974568 1.980237 1.998610 0.023646 0.022940
Natural orbitals and occupation numbers for root 2
sym 1: 1.967138 1.993671 1.000000 1.001851 0.037339
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 4
Number of electrons in active shells 6
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 2
Number of active orbitals 5
Number of secondary orbitals 0
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 2
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 0
Deleted orbitals 0
Number of basis functions 7
--
++ CI expansion specifications:
----------------------------
Number of CSFs 50
Number of determinants 55
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -75.80688871
RASSCF energy for state 2 -75.57488326
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients 0.583E-05
Max non-diagonal density matrix element -0.616E-05
Maximum BLB matrix element -0.219E-07
(orbital pair 1, 6 in symmetry 1)
Norm of electronic gradient 0.126E-01
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -76.03889416
:: RASSCF root number 2 Total energy: -75.57488326
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7
Energy -20.6297 -1.1283 0.0000 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 1.9687 1.9828 1.4993 0.5169 0.0323
1 O1 1s 1.0001 0.0046 -0.0000 0.0269 0.0000 -0.1033 0.0000
2 O1 2s 0.0017 0.9471 -0.0000 -0.2025 0.0000 -0.9183 0.0000
3 O1 2px 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000
4 O1 2py 0.0000 0.0000 0.6992 0.0000 -0.0000 0.0000 1.0234
5 O1 2pz -0.0021 0.3943 -0.0000 0.7706 0.0000 0.6809 -0.0000
6 H2 1s -0.0011 -0.0372 0.3568 -0.2055 -0.0000 0.8424 -1.0109
7 H3 1s -0.0011 -0.0372 -0.3568 -0.2055 0.0000 0.8424 1.0109
--
Von Neumann Entropy (Root 1) = 0.18305
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0003 0.6477 0.6477
2s 1.8598 0.0000 0.0000
2px 1.9986 0.0000 0.0000
2pz 1.6139 0.0000 0.0000
2py 1.2321 0.0000 0.0000
Total 8.7047 0.6477 0.6477
N-E -0.7047 0.3523 0.3523
Total electronic charge= 10.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.2256E-15 Y= 7.9860E-14 Z= -2.1024E+00 Total= 2.1024E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -7.8684E+00 XY= 8.5169E-16 XZ= 4.8951E-17 YY= -5.5747E+00
YZ= -3.0612E-14 ZZ= -6.6621E+00
In traceless form (Debye*Ang)
XX= -1.7500E+00 XY= 1.2775E-15 XZ= 7.3427E-17 YY= 1.6906E+00
YZ= -4.5919E-14 ZZ= 5.9410E-02
--
LoProp population analysis for root number: 1
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -8.5182 -0.7409 -0.7409
Total -0.5182 0.2591 0.2591
--
Natural Bond Order analysis for root number: 1
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.999 non-bonded electrons on atom O1
NBO located 0.999 non-bonded electrons on atom O1
The remaining 3.453 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 2) = 1.13488
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0002 0.8743 0.8743
2s 1.9730 0.0000 0.0000
2px 1.0000 0.0000 0.0000
2pz 1.8922 0.0000 0.0000
2py 1.3862 0.0000 0.0000
Total 8.2515 0.8743 0.8743
N-E -0.2515 0.1257 0.1257
Total electronic charge= 10.000000
Total charge= 0.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.7035E-13 Y= 3.2452E-13 Z= -6.3886E-01 Total= 6.3886E-01
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -7.1177E+00 XY= -4.8528E-14 XZ= 1.9677E-13 YY= -7.9215E+00
YZ= -2.2967E-13 ZZ= -8.0757E+00
In traceless form (Debye*Ang)
XX= 8.8088E-01 XY= -7.2792E-14 XZ= 2.9516E-13 YY= -3.2477E-01
YZ= -3.4450E-13 ZZ= -5.5611E-01
--
LoProp population analysis for root number: 2
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -8.1008 -0.9496 -0.9496
Total -0.1008 0.0504 0.0504
--
Natural Bond Order analysis for root number: 2
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.994 non-bonded electrons on atom O1
The remaining 3.538 electrons are to be considered as diffuse
--
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Mon Jun 3 15:35:37 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: h2o.LprOrb h2o.rasscf.molden h2o.rasscf.molden.2 h2o.rasscf.molden.1 h2o.LoProp.molden h2o.RasOrb.1 h2o.RasOrb h2o.RasOrb.2 h2o.SpdOrb.1 h2o.SpdOrb.2 xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
>>> COPY h2o.JobIph S.JobIph
>>> COPY h2o.RasOrb INPORB
--- Start Module: rasscf at Mon Jun 3 15:35:37 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40664
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Mon Jun 3 15:35:34 2024
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 O1 0.00000000 0.00000000 0.00000000
2 H2 0.00000000 0.75665000 -0.58888000
3 H3 0.00000000 -0.75665000 -0.58888000
-----------------------------------------------------
Nuclear repulsion energy = 9.18033588
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 4
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 2
Number of active orbitals 5
Number of secondary orbitals 0
Spin quantum number 0.5
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 2
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 0
Deleted orbitals 0
Number of basis functions 7
--
++ CI expansion specifications:
----------------------------
Number of CSFs 75
Number of determinants 100
Number of root(s) required 3
Root chosen for geometry opt. 3
CI roots used 1 2 3
weights 0.333 0.333 0.333
highest root included in the CI 3
max. size of the explicit Hamiltonian 75
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
The MO-coefficients are taken from the file:
INPORB
Title: RASSCF average (pseudo-natural) orbitals
Total molecular charge 1.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 5 0 -75.35256963 0.00E+00 -0.58E+00* 2 4 1 0.12E+00* 0.03 0.00 SX NO 0:00:00
2 1 5 0 -75.45098974 -0.98E-01* -0.49E-01 2 4 1 0.15E-01* 0.00 0.00 SX NO 0:00:00
3 1 5 0 -75.45189545 -0.91E-03* 0.11E-01 2 4 1 0.33E-02* 0.00 0.00 SX NO 0:00:00
4 1 5 0 -75.45193707 -0.42E-04* 0.22E-02 2 4 1 0.67E-03* 0.00 0.00 SX NO 0:00:00
5 1 4 0 -75.45193882 -0.18E-05* -0.56E-03 2 4 1 0.14E-03* 0.00 1.26 QN YES 0:00:00
6 1 3 0 -75.45193890 -0.78E-07* 0.21E-05 2 6 1 -0.77E-05 0.00 1.00 QN YES 0:00:00
7 1 3 0 -75.45193890 -0.19E-10 0.45E-06 2 6 1 -0.13E-05 0.00 1.21 QN YES 0:00:00
Convergence after 7 iterations
8 1 3 0 -75.45193890 -0.71E-12 0.45E-06 1 6 1 -0.16E-08 0.00 1.21 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -75.549100
conf/sym 11111 Coeff Weight
1 22u00 -0.99412 0.98827
41 02u02 -0.07268 0.00528
printout of CI-coefficients larger than 0.05 for root 2
energy= -75.488180
conf/sym 11111 Coeff Weight
2 2u200 0.99506 0.99015
53 0u202 0.07416 0.00550
printout of CI-coefficients larger than 0.05 for root 3
energy= -75.318536
conf/sym 11111 Coeff Weight
3 u2200 -0.99532 0.99066
Natural orbitals and occupation numbers for root 1
sym 1: 1.983633 1.994307 1.000000 0.006063 0.015997
Natural orbitals and occupation numbers for root 2
sym 1: 1.984976 0.998681 1.999248 0.003712 0.013383
Natural orbitals and occupation numbers for root 3
sym 1: 1.000139 1.991999 1.995430 0.005334 0.007099
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 4
Number of electrons in active shells 5
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 2
Number of active orbitals 5
Number of secondary orbitals 0
Spin quantum number 0.5
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 2
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 0
Deleted orbitals 0
Number of basis functions 7
--
++ CI expansion specifications:
----------------------------
Number of CSFs 75
Number of determinants 100
Number of root(s) required 3
CI roots used 1 2 3
weights 0.333 0.333 0.333
highest root included in the CI 3
Root passed to geometry opt. 3
--
++ Final optimization conditions:
------------------------------
Average CI energy -75.45193890
RASSCF energy for state 3 -75.31853646
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients 0.521E-06
Max non-diagonal density matrix element 0.448E-06
Maximum BLB matrix element -0.161E-08
(orbital pair 1, 6 in symmetry 1)
Norm of electronic gradient 0.182E-01
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -75.54910037
:: RASSCF root number 2 Total energy: -75.48817987
:: RASSCF root number 3 Total energy: -75.31853646
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7
Energy -21.2599 -1.9043 0.0000 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 1.6560 1.6609 1.6649 0.0058 0.0124
1 O1 1s 1.0001 -0.0088 0.0000 0.0184 -0.0000 -0.1054 -0.0000
2 O1 2s 0.0007 0.8973 0.0000 0.3942 -0.0000 -0.9060 -0.0000
3 O1 2px 0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000
4 O1 2py 0.0000 0.0000 0.7732 -0.0000 0.0000 -0.0000 0.9688
5 O1 2pz -0.0014 -0.2044 0.0000 0.8796 -0.0000 0.6305 0.0000
6 H2 1s -0.0007 0.0687 0.2809 -0.1406 0.0000 0.8537 -1.0346
7 H3 1s -0.0007 0.0687 -0.2809 -0.1406 0.0000 0.8537 1.0346
--
Von Neumann Entropy (Root 1) = 0.59694
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0002 0.3923 0.3923
2s 1.9287 0.0000 0.0000
2px 1.0000 0.0000 0.0000
2pz 1.7876 0.0000 0.0000
2py 1.4989 0.0000 0.0000
Total 8.2154 0.3923 0.3923
N-E -0.2154 0.6077 0.6077
Total electronic charge= 9.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.5364E-13 Y= 3.1182E-14 Z= -3.4213E+00 Total= 3.4213E+00
Center of Charge (Ang)
X= 0.00000000 Y= 0.00000000 Z= -0.71228767
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -5.8993E+00 XY= -6.4471E-14 XZ= 1.6987E-13 YY= -3.4697E+00
YZ= 2.0981E-14 ZZ= -5.2265E+00
In traceless form (Debye*Ang)
XX= -1.5512E+00 XY= -9.6707E-14 XZ= 2.5480E-13 YY= 2.0932E+00
YZ= 3.1471E-14 ZZ= -5.4195E-01
--
Mulliken spin population analysis for root number: 1
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 0.0000 -0.0144 -0.0144
2s 0.0001 0.0000 0.0000
2px 0.9988 0.0000 0.0000
2pz -0.0002 0.0000 0.0000
2py 0.0302 0.0000 0.0000
Total 1.0288 -0.0144 -0.0144
Total electronic spin= 1.000000
--
LoProp population analysis for root number: 1
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -7.9105 -0.5448 -0.5448
Total 0.0895 0.4552 0.4552
--
Natural Bond Order analysis for root number: 1
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.999 non-bonded electrons on atom O1
The remaining 3.894 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 2) = 0.57681
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0002 0.3597 0.3597
2s 1.8278 0.0000 0.0000
2px 1.9992 0.0000 0.0000
2pz 0.9585 0.0000 0.0000
2py 1.4950 0.0000 0.0000
Total 8.2807 0.3597 0.3597
N-E -0.2807 0.6403 0.6403
Total electronic charge= 9.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.1150E-13 Y= -3.5979E-14 Z= -2.9920E+00 Total= 2.9920E+00
Center of Charge (Ang)
X= -0.00000000 Y= -0.00000000 Z= -0.62292640
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -6.9675E+00 XY= 3.7264E-15 XZ= -1.7026E-13 YY= -3.2469E+00
YZ= 1.7793E-13 ZZ= -3.8826E+00
In traceless form (Debye*Ang)
XX= -3.4027E+00 XY= 5.5896E-15 XZ= -2.5539E-13 YY= 2.1781E+00
YZ= 2.6689E-13 ZZ= 1.2246E+00
--
Mulliken spin population analysis for root number: 2
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 0.0000 0.0098 0.0098
2s 0.0918 0.0000 0.0000
2px -0.0000 0.0000 0.0000
2pz 0.8583 0.0000 0.0000
2py 0.0302 0.0000 0.0000
Total 0.9803 0.0098 0.0098
Total electronic spin= 1.000000
--
LoProp population analysis for root number: 2
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -7.9699 -0.5151 -0.5151
Total 0.0301 0.4849 0.4849
--
Natural Bond Order analysis for root number: 2
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.985 non-bonded electrons on atom O1
NBO located 0.998 non-bonded electrons on atom O1
NBO located 1.000 non-bonded electrons on atom O1
The remaining 1.901 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 3) = 0.56071
Mulliken population analysis for root number: 3
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 2.0002 0.3016 0.3016
2s 1.9447 0.0000 0.0000
2px 1.9954 0.0000 0.0000
2pz 1.7339 0.0000 0.0000
2py 0.7225 0.0000 0.0000
Total 8.3967 0.3016 0.3016
N-E -0.3967 0.6984 0.6984
Total electronic charge= 9.000000
Total charge= 1.000000
--
Expectation values of various properties for root number: 3
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= 1.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -1.6703E-15 Y= -3.1676E-14 Z= -3.8374E+00 Total= 3.8374E+00
Center of Charge (Ang)
X= -0.00000000 Y= -0.00000000 Z= -0.79892683
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0659
XX= -6.9276E+00 XY= 6.9711E-14 XZ= 3.2304E-16 YY= -1.7376E+00
YZ= -1.2174E-13 ZZ= -4.9886E+00
In traceless form (Debye*Ang)
XX= -3.5645E+00 XY= 1.0457E-13 XZ= 4.8455E-16 YY= 4.2204E+00
YZ= -1.8261E-13 ZZ= -6.5598E-01
--
Mulliken spin population analysis for root number: 3
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
O1 H2 H3
1s 0.0000 0.1454 0.1454
2s 0.0034 0.0000 0.0000
2px -0.0000 0.0000 0.0000
2pz -0.0097 0.0000 0.0000
2py 0.7153 0.0000 0.0000
Total 0.7091 0.1454 0.1454
Total electronic spin= 1.000000
--
LoProp population analysis for root number: 3
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
O1 H2 H3
Nuclear 8.0000 1.0000 1.0000
Electronic -8.1255 -0.4372 -0.4372
Total -0.1255 0.5628 0.5628
--
Natural Bond Order analysis for root number: 3
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order
-------------------------------------------------------------------------------------
NBO located 0.999 non-bonded electrons on atom O1
NBO located 0.998 non-bonded electrons on atom O1
The remaining 2.788 electrons are to be considered as diffuse
--
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Natural orbitals for root 3 are written to the RASORB.3 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
Spin density orbitals for root 3 are written to the SPDORB.3 file
--- Stop Module: rasscf at Mon Jun 3 15:35:38 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: h2o.LprOrb h2o.rasscf.molden h2o.rasscf.molden.3 h2o.rasscf.molden.2 h2o.rasscf.molden.1 h2o.LoProp.molden h2o.RasOrb.1 h2o.RasOrb h2o.RasOrb.2 h2o.RasOrb.3 h2o.SpdOrb.1
h2o.SpdOrb.2 h2o.SpdOrb.3 xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
--- Module rasscf spent 1 second ---
>>> COPY h2o.JobIph D.JobIph
>>> COPY S.JobIph JOB001
>>> COPY D.JobIph JOB002
--- Start Module: rassi at Mon Jun 3 15:35:38 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used, running in SERIAL mode
available to each process: 7.0 GB of memory, 1 thread?
pid: 40669
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
Header from SEWARD:
Integrals generated by Gateway/Seward, Mon Jun 3 15:35:34 2024
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 1
ACTIVE ELECTRONS: 6
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 50
Specific data for JOBIPH file JOB002
-------------------------------------
Header from SEWARD:
Integrals generated by Gateway/Seward, Mon Jun 3 15:35:34 2024
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 2
ACTIVE ELECTRONS: 5
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 75
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
Nr of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 2 2
ACTIVE 5 5
SECONDARY 0 0
BASIS 7 7
RAS1 0 0
RAS2 5 5
RAS3 0 0
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
MLTPL 0 1 (HERMSING) MLTPL 0 1 (ANTITRIP) MLTPL 1 1 (HERMSING)
MLTPL 1 1 (ANTITRIP) MLTPL 1 2 (HERMSING) MLTPL 1 2 (ANTITRIP)
MLTPL 1 3 (HERMSING) MLTPL 1 3 (ANTITRIP) MLTPL 2 1 (HERMSING)
MLTPL 2 2 (HERMSING) MLTPL 2 3 (HERMSING) MLTPL 2 4 (HERMSING)
MLTPL 2 5 (HERMSING) MLTPL 2 6 (HERMSING) VELOCITY 1 (ANTISING)
VELOCITY 2 (ANTISING) VELOCITY 3 (ANTISING) ANGMOM 1 (ANTISING)
ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING) MLTPV 2 1 (ANTISING)
MLTPV 2 2 (ANTISING) MLTPV 2 3 (ANTISING) MLTPV 2 4 (ANTISING)
MLTPV 2 5 (ANTISING) MLTPV 2 6 (ANTISING) AMFI 1 (ANTITRIP)
AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
A Hamiltonian matrix computed by RASSI.
SO coupling elements will be added.
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
MLTPL 0 1 (HERMSING) MLTPL 0 1 (ANTITRIP) MLTPL 1 1 (HERMSING)
MLTPL 1 1 (ANTITRIP) MLTPL 1 2 (HERMSING) MLTPL 1 2 (ANTITRIP)
MLTPL 1 3 (HERMSING) MLTPL 1 3 (ANTITRIP) MLTPL 2 1 (HERMSING)
MLTPL 2 2 (HERMSING) MLTPL 2 3 (HERMSING) MLTPL 2 4 (HERMSING)
MLTPL 2 5 (HERMSING) MLTPL 2 6 (HERMSING) VELOCITY 1 (ANTISING)
VELOCITY 2 (ANTISING) VELOCITY 3 (ANTISING) ANGMOM 1 (ANTISING)
ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING) MLTPV 2 1 (ANTISING)
MLTPV 2 2 (ANTISING) MLTPV 2 3 (ANTISING) MLTPV 2 4 (ANTISING)
MLTPV 2 5 (ANTISING) MLTPV 2 6 (ANTISING) AMFI 1 (ANTITRIP)
AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
Nr of states: 5
State: 1 2 3 4 5
JobIph: 1 1 2 2 2
Root nr: 1 2 1 2 3
HAMILTONIAN MATRIX FOR THE ORIGINAL STATES:
Diagonal, with energies
-76.03889416 -75.57488326 -75.54910037 -75.48817987 -75.31853646
OVERLAP MATRIX FOR THE ORIGINAL STATES:
Diagonal, with elements
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
:: RASSI State 1 Total energy: -76.03889416
:: RASSI State 2 Total energy: -75.57488326
:: RASSI State 3 Total energy: -75.54910037
:: RASSI State 4 Total energy: -75.48817987
:: RASSI State 5 Total energy: -75.31853646
****************************************************************************************************
* *
* Spin-free section *
* *
* Note: index according to input order, order according to energy. *
* *
****************************************************************************************************
SPIN-FREE ENERGIES:
(Shifted by EMIN (a.u.) = -76.0388941564)
SF State Relative EMIN(au) Rel lowest level(eV) D:o, cm**(-1)
1 0.0000000000 0.0000000000 0.0000
2 0.4640109007 12.6263798423 101838.6214
3 0.4897937867 13.3279679100 107497.3108
4 0.5507142903 14.9856992646 120867.8159
5 0.7203576960 19.6019315000 158100.2398
++ Dipole transition strengths (spin-free states):
-----------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 4.07487840E-03 2.81891450E+07 8.45039294E-18 1.94196233E-17 2.81891450E+07
3 4 8.65076981E-04 1.03155553E+05 6.49437054E-22 5.89662162E-21 1.03155553E+05
4 5 1.50378452E-03 6.77256101E-21 1.39049829E+06 3.04768628E-19 1.39049829E+06
-----------------------------------------------------------------------------------------------
--
++ Velocity transition strengths (spin-free states):
-------------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 1.28577108E-02 8.89469176E+07 4.63106904E-18 3.03885145E-17 8.89469176E+07
3 4 1.11036222E-01 1.32404435E+07 1.97589217E-21 4.38338449E-20 1.32404435E+07
4 5 2.99222836E-02 1.06307088E-19 2.76681157E+07 6.78655029E-19 2.76681157E+07
-----------------------------------------------------------------------------------------------
--
++ Length and velocity gauge comparison (spin-free states):
--------------------------------------------------------
--------------------------------------------------
A comparison between the dipole oscillator strengths in
length and velocity gauge will be performed
All dipole oscillator differences above the tolerance of 1.00000000E-01 will be printed
Due to basis set deficiency these oscillator may be problematic
The tolerance is defined as ABS(1-O_l/O_v)
O_l : dipole oscillator strength in length gauge
O_p : dipole oscillator strength in velocity gauge
--------------------------------------------------
Problematic transitions have been found
From To Difference (%) Osc. st. (len.) Osc. st. (vel.)
---------------------------------------------------------------
1 2 68.307901 4.07487840E-03 1.28577108E-02
3 4 99.220906 8.65076981E-04 1.11036222E-01
4 5 94.974366 1.50378452E-03 2.99222836E-02
---------------------------------------------------------------
Number of problematic transitions = 3
--
Electric-dipole - electric-octupole not included
Electric-dipole - magnetic-quadrupole not included
++ Dyson amplitudes (spin-free states):
-----------------------------------------------
for Dyson intensities at least 1.00000000E-05
From To BE (eV) Dyson intensity
-----------------------------------------------------------------------------------------------
1 3 13.328 0.93109E+00
1 4 14.986 0.93629E+00
1 5 19.602 0.95644E+00
2 3 0.702 0.48976E+00
****************************************************************************************************
* *
* Spin-orbit section *
* *
****************************************************************************************************
Complex SO-Hamiltonian matrix elements over
spin components of spin-free eigenstates (SFS):
(In cm-1. Print threshold: 1.000 cm-1)
----------------------------------------------------------------------
I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute
5 0.5 -0.5 4 0.5 0.5 -65.318 0.000 65.318
6 0.5 0.5 3 0.5 -0.5 65.318 0.000 65.318
7 0.5 -0.5 3 0.5 -0.5 0.000 55.370 55.370
7 0.5 -0.5 6 0.5 0.5 0.000 48.411 48.411
8 0.5 0.5 4 0.5 0.5 0.000 -55.370 55.370
8 0.5 0.5 5 0.5 -0.5 -0.000 48.411 48.411
----------------------------------------------------------------------
Total energies including SO-coupling:
:: SO-RASSI State 1 Total energy: -76.03889416
:: SO-RASSI State 2 Total energy: -75.57488326
:: SO-RASSI State 3 Total energy: -75.54910210
:: SO-RASSI State 4 Total energy: -75.54910210
:: SO-RASSI State 5 Total energy: -75.48817870
:: SO-RASSI State 6 Total energy: -75.48817870
:: SO-RASSI State 7 Total energy: -75.31853590
:: SO-RASSI State 8 Total energy: -75.31853590
Eigenvalues of complex Hamiltonian:
-----------------------------------
(Shifted by EMIN (a.u.) = -76.0388941564)
SO State Relative EMIN(au) Rel lowest level(eV) D:o, cm**(-1)
1 0.0000000000 0.0000000000 0.0000
2 0.4640109007 12.6263798423 101838.6214
3 0.4897920591 13.3279209015 107496.9316
4 0.4897920591 13.3279209015 107496.9316
5 0.5507154541 14.9857309341 120868.0713
6 0.5507154541 14.9857309341 120868.0713
7 0.7203582597 19.6019468389 158100.3635
8 0.7203582597 19.6019468389 158100.3635
Weights of the five most important spin-orbit-free states for each spin-orbit state.
SO State Total energy (au) Spin-free states, spin, and weights
-------------------------------------------------------------------------------------------------------
1 0.000000 1 0.0 1.0000 5 0.5 0.0000 4 0.5 0.0000 3 0.5 0.0000 2 0.0 0.0000
2 0.464011 2 0.0 1.0000 5 0.5 0.0000 4 0.5 0.0000 3 0.5 0.0000 1 0.0 0.0000
3 0.489792 3 0.5 1.0000 4 0.5 0.0000 5 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
4 0.489792 3 0.5 1.0000 4 0.5 0.0000 5 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
5 0.550715 4 0.5 1.0000 3 0.5 0.0000 5 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
6 0.550715 4 0.5 1.0000 3 0.5 0.0000 5 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
7 0.720358 5 0.5 1.0000 4 0.5 0.0000 3 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
8 0.720358 5 0.5 1.0000 4 0.5 0.0000 3 0.5 0.0000 2 0.0 0.0000 1 0.0 0.0000
-------------------------------------------------------------------------------------------------------
****************************************************************************************************
* *
* Special properties section *
* *
****************************************************************************************************
++ Dipole transition strengths (SO states):
----------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 4.07487840E-03 2.81891450E+07 8.45039294E-18 1.94196233E-17 2.81891450E+07
3 5 8.65116181E-04 1.03169942E+05 7.73451326E-02 5.89746112E-21 1.03170019E+05
4 6 8.65116181E-04 1.03169942E+05 7.73451326E-02 5.89746112E-21 1.03170019E+05
5 7 1.50374444E-03 2.64403783E+00 1.39044875E+06 3.04757922E-19 1.39045139E+06
6 8 1.50374444E-03 2.64403783E+00 1.39044875E+06 3.04757922E-19 1.39045139E+06
-----------------------------------------------------------------------------------------------
--
++ Velocity transition strengths (SO states):
------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength Einstein coefficients Ax, Ay, Az (sec-1) Total A (sec-1)
-----------------------------------------------------------------------------------------------
1 2 1.28577108E-02 8.89469176E+07 4.63106904E-18 3.03885145E-17 8.89469176E+07
3 5 1.11020151E-01 1.32397721E+07 1.16565997E+01 4.38319081E-20 1.32397837E+07
4 6 1.11020151E-01 1.32397721E+07 1.16565997E+01 4.38319081E-20 1.32397837E+07
5 7 2.99214857E-02 4.47926060E+01 2.76671374E+07 6.78631181E-19 2.76671822E+07
6 8 2.99214857E-02 4.47926060E+01 2.76671374E+07 6.78631181E-19 2.76671822E+07
-----------------------------------------------------------------------------------------------
--
++ Length and velocity gauge comparison (SO states):
--------------------------------------------------
A comparison between the dipole oscillator strengths in
length and velocity gauge will be performed
All dipole oscillator differences above the tolerance of 1.00000000E-01 will be printed
Due to basis set deficiency these oscillator may be problematic
The tolerance is defined as ABS(1-O_l/O_v)
O_l : dipole oscillator strength in length gauge
O_p : dipole oscillator strength in velocity gauge
--------------------------------------------------
Problematic transitions have been found
From To Difference (%) Osc. st. (len.) Osc. st. (vel.)
---------------------------------------------------------------
1 2 68.307901 4.07487840E-03 1.28577108E-02
3 5 99.220758 8.65116181E-04 1.11020151E-01
4 6 99.220758 8.65116181E-04 1.11020151E-01
5 7 94.974366 1.50374444E-03 2.99214857E-02
6 8 94.974366 1.50374444E-03 2.99214857E-02
---------------------------------------------------------------
Number of problematic transitions = 5
--
Electric-dipole - electric-octupole not included
++ Dyson amplitudes (SO states):
-----------------------------------------------
for Dyson intensities at least 1.0000000000000001E-005
From To BE (eV) Dyson intensity
-----------------------------------------------------------------------------------------
1 3 13.328 0.93111E+00
1 4 13.328 0.93111E+00
1 5 14.986 0.15484E+01
1 6 14.986 0.15484E+01
1 7 19.602 0.95644E+00
1 8 19.602 0.95644E+00
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 SCRATCH 0.00 . 8/ 15 . 0.0/ 0.0 . 0/ 0
2 ANNI 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
3 RUNFILE 0.15 . 427/ 8161 . 3.0/ 58.8 . 0/ 0
4 ONEINT 1.37 . 0/ 826 . 0.0/ 758.3 . 0/ 0
5 JOB001 1.10 . 0/ 70 . 0.0/ 0.3 . 0/ 0
6 JOB002 1.10 . 0/ 76 . 0.0/ 0.3 . 0/ 0
7 ORDINT 0.28 . 2/ 6 . 0.1/ 1.1 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 4.00 . 437/ 9154 . 3.1/ 818.8 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 SCRATCH 87.5/ 100.0
2 ANNI 0.0/ 0.0
3 RUNFILE 28.6/ 11.7
4 ONEINT 0.0/ 97.5
5 JOB001 0.0/ 84.3
6 JOB002 0.0/ 81.6
7 ORDINT 100.0/ 66.7
- - - - - - - - - - - - - - - - - - - -
--
--- Stop Module: rassi at Mon Jun 3 15:35:38 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a
.##################.
.# Happy landing! #.
.##################.
Timing: Wall=4.52 User=2.83 System=0.79Offline
#4 2024-06-03 14:50:08
- u2004376
- Member
- Registered: 2024-04-30
- Posts: 7
Re: Plotting dyson orbitals - no DysonOrb files generated
For reference, my scratch folder only have the following files after the calculation:
-rw-r--r-- 1 gibugeor udgqfd 1538 Jun 3 15:34 h2o.input
-rw-r--r-- 1 gibugeor udgqfd 567 Jun 3 15:35 submit.job
-rw-r--r-- 1 gibugeor udgqfd 0 Jun 3 15:35 h2o.err
-rw-r--r-- 1 gibugeor udgqfd 3917 Jun 3 15:35 h2o.guessorb.molden
-rw-r--r-- 1 gibugeor udgqfd 1801 Jun 3 15:35 h2o.GssOrb
-rw-r--r-- 1 gibugeor udgqfd 1800 Jun 3 15:35 h2o.ScfOrb
-rw-r--r-- 1 gibugeor udgqfd 3917 Jun 3 15:35 h2o.scf.molden
-rw-r--r-- 1 gibugeor udgqfd 3917 Jun 3 15:35 h2o.rasscf.molden
-rw-r--r-- 1 gibugeor udgqfd 1812 Jun 3 15:35 h2o.LprOrb
-rw-r--r-- 1 gibugeor udgqfd 3917 Jun 3 15:35 h2o.LoProp.molden
-rw-r--r-- 1 gibugeor udgqfd 2503 Jun 3 15:35 xmldump
-rw-r--r-- 1 gibugeor udgqfd 15 Jun 3 15:35 h2o.status
-rw-r--r-- 1 gibugeor udgqfd 1835 Jun 3 15:35 h2o.SpdOrb.3
-rw-r--r-- 1 gibugeor udgqfd 1835 Jun 3 15:35 h2o.SpdOrb.2
-rw-r--r-- 1 gibugeor udgqfd 1835 Jun 3 15:35 h2o.SpdOrb.1
-rw-r--r-- 1 gibugeor udgqfd 5506 Jun 3 15:35 h2o.rasscf.molden.3
-rw-r--r-- 1 gibugeor udgqfd 5506 Jun 3 15:35 h2o.rasscf.molden.2
-rw-r--r-- 1 gibugeor udgqfd 5506 Jun 3 15:35 h2o.rasscf.molden.1
-rw-r--r-- 1 gibugeor udgqfd 1855 Jun 3 15:35 h2o.RasOrb.3
-rw-r--r-- 1 gibugeor udgqfd 1855 Jun 3 15:35 h2o.RasOrb.2
-rw-r--r-- 1 gibugeor udgqfd 1855 Jun 3 15:35 h2o.RasOrb.1
-rw-r--r-- 1 gibugeor udgqfd 1879 Jun 3 15:35 h2o.RasOrb
-rw-r--r-- 1 gibugeor udgqfd 82110 Jun 3 15:35 h2o.outOffline
#5 2024-06-03 15:48:05
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Plotting dyson orbitals - no DysonOrb files generated
You're using an old (or unknown) version: 21.10 dirty. Use a recent version, or maybe look in the scratch directory (what you showed does not look like the scratch directory /tmp/gibugeor/2399572/h2o, but the input/submit directory /mnt/beegfs/scratch/gibugeor/molcas/dyson_test_h2o_a).
Offline
#6 2024-06-03 18:34:36
- u2004376
- Member
- Registered: 2024-04-30
- Posts: 7
Re: Plotting dyson orbitals - no DysonOrb files generated
Thank you very much! Infact I was using version 21.10. Now I changed to v24.02 and it worked!
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