Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

SOC calculation

Dear Molcas developer, I saw the template for computing SOC in the manual，I was wondering that the matrix elements of the SOC matrix are computed at the MS-CASPT2 level? Or is the SOC calculated with SA-CASSCF and only the diagonal elements of the SOC matrix are replaced with MS-CASPT2 energy and diagonalized?

*CASPT2/RASSI calculation on singlet-triplet gaps in acrolein
*File: CASPT2.S-T_gap.acrolein
*
&GATEWAY
Title= Acrolein molecule
coord = acrolein.xyz; basis = STO-3G; group= c1
&SEWARD
AMFI
&SCF
&RASSCF
Spin= 1; Nactel= 6 0 0; Inactive= 12; Ras2= 5
CiRoot= 1 1 1
&CASPT2
Frozen= 4
MultiState= 1 1
>>COPY $Project.JobMix JOB001
&RASSCF
LumOrb
Spin= 3; Nactel= 6 0 0; Inactive= 12; Ras2= 5
CiRoot= 5 5 1
&CASPT2
Frozen= 4
MultiState= 5 1 2 3 4 5
>>COPY $Project.JobMix JOB002
&RASSI
Nr of JobIph= 2 1 5; 1; 1 2 3 4 5
Spin
EJob

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: SOC calculation

It's the SA-CASSCF states (rotated according to the MS-CASPT2 mixing), with the diagonal replaced with MS-CASPT2 energies.