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#1 2024-08-27 13:09:45
- u2004376
- Member
- Registered: 2024-04-30
- Posts: 7
CASPT2 with analytical gradients
Hi Molcas users,
I am trying to optimize a structure with CASPT2 and subsequently the Analytical Frequency. I suppose in the latest Molcas v24.06 we can compute CASPT2 with analytical gradients. I am using the OpenMolcas v24.06.
After RASSCF iterations, it starts with CASPT2 calculation but numerical gradient is being computed. The output of running job is the given below:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&CASPT2
only a single process is used, running in SERIAL mode
available to each process: 39 GB of memory, 1 thread
pid: 130367
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 80
Number of electrons in active shells 12
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 40
Number of active orbitals 12
Number of secondary orbitals 268
Spin quantum number 0.0
State symmetry 1
Number of CSFs 226512
Number of CASSCF root(s) available 1
CASPT2 state passed to geometry opt. 1
A file JOBMIX will be created
This is a CASSCF or RASSCF reference function
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 20
Inactive orbitals 40
Active orbitals 12
Secondary orbitals 268
Deleted orbitals 0
Number of basis functions 340
--
++ CASPT2 specifications:
----------------------
Type of calculation SS-CASPT2
Fock operator state-specific
IPEA shift 0.25
Real shift 0.00
Imaginary shift 0.00
The input orbitals will be transformed to quasi-canonical
--
--------------------------------------------------------------------------------
Estimated memory requirements:
POLY3 : 54392696
RHS: 35059038
SIGMA : 69458320
PRPCTL: 0
Available workspace: 4387094559
++ CASPT2 computation for group 1
********************************************************************************
Multi-State initialization phase begins for group 1
--------------------------------------------------------------------------------
********************************************************************************
Compute H0 matrices for state 1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
H0 matrices have been computed.
********************************************************************************
CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
Total nr of CASPT2 parameters:
Before reduction: 105993640
After reduction: 105979224
Variance of |WF0>: 7.5728345134
The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM
-----------------------------------------------------------------------------------------------------------------------------
1 -0.004690 -0.009872 -0.015671 -0.234747 -0.115110 -0.040945 -0.359232 -1.626890 -2.407157 0.020294
2 -0.004994 -0.010241 -0.015982 -0.237805 -0.116229 -0.041151 -0.360288 -1.628270 -2.414960 0.004664
3 -0.004991 -0.010235 -0.015964 -0.237715 -0.116152 -0.041146 -0.360294 -1.628070 -2.414568 0.001213
4 -0.004994 -0.010234 -0.015952 -0.237564 -0.116086 -0.041140 -0.360232 -1.628005 -2.414207 0.000263
5 -0.004994 -0.010234 -0.015953 -0.237569 -0.116092 -0.041140 -0.360234 -1.628013 -2.414228 0.000075
6 -0.004993 -0.010234 -0.015953 -0.237576 -0.116095 -0.041140 -0.360237 -1.628017 -2.414245 0.000019
7 -0.004993 -0.010234 -0.015953 -0.237576 -0.116094 -0.041140 -0.360237 -1.628017 -2.414244 0.000005
8 -0.004993 -0.010234 -0.015953 -0.237576 -0.116094 -0.041140 -0.360236 -1.628017 -2.414243 0.000001
-----------------------------------------------------------------------------------------------------------------------------
FINAL CASPT2 RESULT:
Reference energy: -764.5078076951
E2 (Non-variational): -2.4142431490
E2 (Variational): -2.4142432076
Total energy: -766.9220509027
Residual norm: 0.0000002920
Reference weight: 0.52751
Contributions to the CASPT2 correlation energy
Active & Virtual Only: -0.0570932035
One Inactive Excited: -0.6028055446
Two Inactive Excited: -1.7543444009
++ Denominators, etc.
--------------------------------------------------------------------------------------------------------------
Report on small energy denominators, large coefficients, and large energy contributions.
CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION
VJTU 1 Mu1.0001 In1.057 0.29949843 -0.00000000 0.00000000 -0.00000000
VJTU 1 Mu1.0001 In1.058 0.29166378 -0.00049101 0.00216044 -0.00000106
VJTU 1 Mu1.0001 In1.059 0.26266177 0.00009315 -0.00077400 -0.00000007
VJTU 1 Mu1.0001 In1.060 0.19619184 0.00096163 -0.00762661 -0.00000733
VJTU 1 Mu1.0002 In1.060 0.29005888 0.00031201 -0.00221428 -0.00000069
ATVX 1 Mu1.0001 Se1.073 0.20742770 -0.00005965 0.00016589 -0.00000001
ATVX 1 Mu1.0002 Se1.073 0.29124770 -0.00023871 0.00130310 -0.00000031
ATVX 1 Mu1.0001 Se1.074 0.20890157 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0002 Se1.074 0.29272157 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.075 0.21935185 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.076 0.22137738 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.077 0.23045398 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.078 0.23686569 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.079 0.25680213 0.00000000 -0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.080 0.25926941 0.00000000 -0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.081 0.27296623 0.00000000 -0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.082 0.27761576 -0.00000000 0.00000000 -0.00000000
ATVX 1 Mu1.0001 Se1.083 0.27999822 -0.00002507 -0.00002643 0.00000000
ATVX 1 Mu1.0001 Se1.084 0.29100577 -0.00000000 0.00000000 -0.00000000
VJAIP 1 Mu1.0001 Se1.083 In1.059 In1.059 1.10114461 0.02197513 -0.02751862 -0.00060473
VJAIP 1 Mu1.0001 Se1.073 In1.060 In1.060 0.89563422 0.01421797 -0.02684766 -0.00038172
BJAIP 1 Se1.073 In1.058 Se1.073 In1.058 1.25771913 0.03615905 -0.03125016 -0.00112998
BJAIP 1 Se1.083 In1.059 Se1.083 In1.059 1.34485616 0.08471247 -0.06955908 -0.00589252
BJAIP 1 Se1.073 In1.053 Se1.086 In1.060 1.34690518 -0.04429362 0.03504179 -0.00155213
BJAIP 1 Se1.073 In1.058 Se1.086 In1.060 1.28880146 0.05032175 -0.04183414 -0.00210517
BJAIP 1 Se1.073 In1.060 Se1.073 In1.060 1.06677525 0.05116777 -0.05349000 -0.00273696
BJAIP 1 Se1.086 In1.060 Se1.086 In1.060 1.31988379 0.03650813 -0.02976634 -0.00108671
--
(Skipping property calculation,
use PROP keyword to activate)
--
Total CASPT2 energies:
:: CASPT2 Root 1 Total energy: -766.92205090
A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
--- Stop Module: caspt2 at Tue Aug 27 13:46:23 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /scratch/udgqfd/gibugeor/6757
--- Module caspt2 spent 19 minutes 12 seconds ---
--- Start Module: alaska at Tue Aug 27 13:46:27 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used, running in SERIAL mode
available to each process: 39 GB of memory, 1 thread
pid: 130443
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Tue Aug 27 13:46:45 2024 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /scratch/udgqfd/gibugeor/6757
--- Module alaska spent 17 seconds ---
--- Start Module: numerical_gradient at Tue Aug 27 13:46:45 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&NUMERICAL_GRADIENT
only a single process is used, running in SERIAL mode
available to each process: 39 GB of memory, 1 thread
pid: 130446
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Following is the input that I used. Is there any issue with this input file? Any correction or suggestions are highly appreciated!
&GATEWAY
coord=$InDir/$Project.xyz
basis=cc-pVDZ
group=C1
>>> Do While
&SEWARD
DoAnalytical
>> COPY $InDir/$Project.GvOrb INPORB
&RASSCF
LumOrb
Spin=1
Charge=0
&CASPT2
GRDT
&ALASKA
PNEW
&SLAPAF
ITERations
100
>>> EndDoThank you in advance!
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