Molcas Forum

josejc

Member

Registered: 2016-09-18

Posts: 9

RASSI from RASSCF calculations with different active spaces

Is it possible to perform the evaluation of spin-orbit couplings with RASSI from two RASSCF calculations involving different RAS spaces?

My input is:

&GATEWAY
coord=1.xyz
basis=cc-pvdz
Group=Nosym
AMFI

&SEWARD

&RASSCF
fileorb=1_singlet.RasOrb
ORBListing=NOTHing
symmetry=1;
spin=1;
nactel=16 2 2;
INACtive=50;
Ras1=6;
Ras2=4;
Ras3=6;
CIRoot= 3 3 1;
>>COPY  $Project.JobIph  JOB001

&RASSCF
fileorb=1_triplet.RasOrb
ORBListing=NOTHing
symmetry=1;
spin=3;
nactel=20 2 2;
INACtive=48;
Ras1=8;
Ras2=4;
Ras3=6;
CIRoot= 7 7 1;
>>COPY  $Project.JobIph  JOB002

&RASSI
NROF jobiphs=2 3 7; 1 2 3; 1 2 3 4 5 6 7
Spin
SOCOupling=0.5

But I am getting the following error in the RASSI module

   Specific data for JOBIPH file JOB002
   -------------------------------------
  NR. OF (FROZEN+INACTIVE) ORBITALS DIFFER.
 THIS STATE:  48
   PREVIOUS:  50
  DATA IN JOBIPH FILE NAMED JOB002 WERE
  INCONSISTENT WITH EARLIER DATA. PROGRAM STOPS.

  Errors occured in RASSI/RDJOB.