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#1 2020-05-14 07:51:43
- manna
- Member
- Registered: 2020-01-07
- Posts: 3
DMRG CASPT2
Hello!
I was trying DMRG test calculations for FeP, although DMRG-SCF is converged but CASPT2 didn't, even increasing number of iterations didn't help. Can anybody help with this. Thanks in advance!
Here is the input:
---------------------------------------------------------------------------------------------------
&gateway
coord
37
symmetry d2h
Fe 0.000000000 0.000000000 0.000000000
C -1.228377500 2.786885000 0.000000000
C -2.498897000 3.465084000 0.000000000
C -3.465084000 2.498897000 0.000000000
C -2.786885000 1.228377500 0.000000000
N -1.412507500 1.412507500 0.000000000
C 0.000000000 3.431884000 0.000000000
C -3.431884000 0.000000000 0.000000000
C 2.786885000 -1.228377500 0.000000000
C 3.465084000 -2.498897000 0.000000000
C 2.498897000 -3.465084000 0.000000000
C 1.228377500 -2.786885000 0.000000000
N 1.412507500 -1.412507500 0.000000000
C 3.431884000 0.000000000 0.000000000
C 0.000000000 -3.431884000 0.000000000
C -2.786885000 -1.228377500 0.000000000
C -3.465084000 -2.498897000 0.000000000
C -1.228377500 -2.786885000 0.000000000
C -2.498897000 -3.465084000 0.000000000
C 1.228377500 2.786885000 0.000000000
C 2.498897000 3.465084000 0.000000000
C 2.786885000 1.228377500 0.000000000
C 3.465084000 2.498897000 0.000000000
N -1.412507500 -1.412507500 0.000000000
N 1.412507500 1.412507500 0.000000000
H -2.615700500 4.542335000 0.000000000
H -4.542335000 2.615700500 0.000000000
H 0.000000000 4.518232000 0.000000000
H -4.518232000 0.000000000 0.000000000
H 4.542335000 -2.615700500 0.000000000
H 2.615700500 -4.542335000 0.000000000
H 4.518232000 0.000000000 0.000000000
H 0.000000000 -4.518232000 0.000000000
H -4.542335000 -2.615700500 0.000000000
H -2.615700500 -4.542335000 0.000000000
H 2.615700500 4.542335000 0.000000000
H 4.542335000 2.615700500 0.000000000
Basis=cc-pVDZ
&SEWARD
&RASSCF
FileOrb
RasOrb
nActEl
20 0 0
inactive = 22 19 19 14 3 2 2 2
RAS2 = 4 0 0 3 4 5 5 3
lumorb
spin=3
symmetry=4
DMRG=2000
3RDM
MXSWeep=30
&CASPT2
CHEMps2
IPEAshift=0.25
IMAGinary=0.1---------------------------------------------------------------------------------------------
And CASPT2 output part looks like:
)()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&CASPT2
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread?
pid: 27599
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 106
Number of electrons in active shells 20
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 53
Number of active orbitals 24
Number of secondary orbitals 332
Spin quantum number 1.0
State symmetry 4
Number of CSFs 1
Number of root(s) available 1
Root passed to geometry opt. 1
A file JOBMIX will be created
This is a CASSCF or RASSCF reference function
This is a DMRG reference with exact 4-RDM, activated by 3RDM keyword in RASSCF
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4 5 6 7 8
ag b3u b2u b1g b1u b2g b3g au
Frozen orbitals 10 7 7 5 1 0 0 0
Inactive orbitals 12 12 12 9 2 2 2 2
Active orbitals 4 0 0 3 4 5 5 3
Secondary orbitals 64 60 60 52 30 23 23 20
Deleted orbitals 0 0 0 0 0 0 0 0
Number of basis functions 90 79 79 69 37 30 30 25
--
++ CASPT2 specifications:
----------------------
Type of calculation SS-CASPT2
Fock operator state-specific
IPEA shift 0.25
Real shift 0.00
Imaginary shift 0.10
The input orbitals will be transformed to quasi-canonical
--
--------------------------------------------------------------------------------
Estimated memory requirements:
POLY3 : 341815
RHS: 3563650
SIGMA : 6851680
PRPCTL: 0
Available workspace: 230204909
++ CASPT2 computation for group 1
********************************************************************************
Multi-State initialization phase begins for group 1
--------------------------------------------------------------------------------
CHEMPS2> MKRPTORB assumes PSEUDOCANONICAL orbitals!
********************************************************************************
Compute H0 matrices for state 1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
H0 matrices have been computed.
********************************************************************************
CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
Total nr of CASPT2 parameters:
Before reduction: 47726847
After reduction: 47726847
The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM
-----------------------------------------------------------------------------------------------------------------------------
1 -0.148750 -0.074524 -2.090859 -3.632676 -0.703505 -0.110263 -1.137582 -3.866378 -11.764538 331.054667
2 -0.021816 -0.048928 -0.518657 -0.476958 -0.358295 -0.100313 -0.525765 -2.045343 -4.096074 3.490166
3 -0.021578 -0.048243 -0.484232 -0.467946 -0.361564 -0.098043 -0.508844 -2.052301 -4.042753 8.082488
4 -0.023840 -0.049036 -0.533016 -0.494155 -0.358607 -0.097823 -0.507956 -2.045403 -4.109838 7.455649
5 -0.026793 -0.050204 -0.575101 -0.567337 -0.359194 -0.099479 -0.542354 -2.055156 -4.275618 3.552244
6 -0.005117 -0.037987 0.054589 -0.300971 -0.345118 -0.091512 -0.474230 -2.022975 -3.223322 16.272528
7 -0.025194 -0.049644 -0.541180 -0.552553 -0.360961 -0.100510 -0.544826 -2.057372 -4.232242 4.020703
8 -0.028846 -0.049514 -0.578159 -0.517552 -0.346844 -0.099221 -0.513113 -2.018470 -4.151718 3.923368
9 -0.023727 -0.049562 -0.541583 -0.549529 -0.354833 -0.097686 -0.532599 -2.047479 -4.196999 2.430789
10 -0.003768 -0.043751 -0.364597 -0.470770 -0.339454 -0.096262 -0.496196 -2.005424 -3.820222 4.680558
11 -0.018590 -0.047576 -0.463086 -0.526606 -0.353850 -0.096655 -0.520779 -2.039220 -4.066362 2.808678
12 -0.015577 -0.045600 -0.415488 -0.491082 -0.350189 -0.095756 -0.513081 -2.029716 -3.956488 4.124334
13 -0.015520 -0.045583 -0.415180 -0.490716 -0.350099 -0.095754 -0.513004 -2.029548 -3.955405 4.134041
14 -0.018000 -0.047078 -0.450236 -0.517757 -0.352942 -0.096515 -0.519130 -2.037181 -4.038839 2.878237
15 -0.015316 -0.046031 -0.427151 -0.496222 -0.348743 -0.096266 -0.515356 -2.030015 -3.975099 3.177782
16 -0.021800 -0.047327 -0.439823 -0.534245 -0.347743 -0.097084 -0.513467 -2.028003 -4.029491 2.563994
17 -0.020341 -0.048281 -0.491342 -0.523516 -0.338759 -0.097738 -0.526235 -2.024576 -4.070787 3.255422
18 -0.009245 -0.042293 -0.275400 -0.465187 -0.333039 -0.098342 -0.513161 -2.017679 -3.754346 6.547848
19 -0.014802 -0.046674 -0.419835 -0.503610 -0.335830 -0.099228 -0.524791 -2.021898 -3.966669 4.186400
20 -0.017487 -0.047497 -0.439737 -0.521026 -0.337082 -0.098790 -0.519288 -2.015294 -3.996202 4.032664
NOT CONVERGED AFTER MAX ITERATIONS.
-----------------------------------------------------------------------------------------------------------------------------
FINAL CASPT2 RESULT:
Reference energy: -2244.9191888491
E2 (Non-variational): -3.9962016796
Shift correction: -0.4826642377
E2 (Variational): -4.4788659173
Total energy: -2249.3980547664
Residual norm: 4.0326637970
Reference weight: 0.18921
Contributions to the CASPT2 correlation energy
Active & Virtual Only: -0.5385269990
One Inactive Excited: -1.0578011029
Two Inactive Excited: -2.3998735778
---------------------------------------------------------------------------------------------
Nr. Label Type Offset Length Atime Address
---------------------------------------------------------------------------------------------
1 DMMA_2D REAL 5940979870008 8 42 [0x2b39f098bfc0]
2 DMMA_2D REAL 5940979870000 8 44 [0x2b39f098bf80]
---------------------------------------------------------------------------------------------
Maximal available memory for Molcas = 2047999984
MEMORY WARNING: some memory allocations are not released!
--- Stop Module: caspt2 at Tue Apr 28 04:21:18 2020 /rc=_RC_NOT_CONVERGED_ ---
*** files: xmldump
saved to directory /home/dmanna/openmolcas/FeP/RABIN-GEO/20-24/3A2g
--- Module caspt2 spent 9 minutes 24 seconds ---
Timing: Wall=65135.88 User=1357277.79 System=24393.72Offline
#2 2020-06-23 12:55:43
- quan.phung
- Member
- Registered: 2015-12-18
- Posts: 2
Re: DMRG CASPT2
Perhaps there is a problem with the 3RDM and F4.RDM files.
You can check if:
- chemps2 finished without any problem after the DMRG calculation. See chemps2.log file.
- molcas_3rdm.h5.r0 and molcas_f4rdm.h5.r0 files are in the scratch
- set MOLCAS_PRINT=4 before the CASPT2 calculation.
>> export MOLCAS_PRINT=4
&CASPT2
CHEMps2
IPEAshift=0.25
IMAGinary=0.1Offline
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