Molcas Forum

Hanros

Member

Registered: 2017-12-26

Posts: 17

RASSI calculation - inclusion of ground and excited states

Hi

I am trying to do a RASSI spin orbit coupling calculation and I have used jobiph files from RASSCF calculations where the ground state calculation has a different occupation in one of the RAS space compared to the excited state calculations. The active space is the same for both of them. The RASSI is stating the error shown below. There is a previous post on this forum which deals with this issue ("RASSI calculation problem"). It has been stated that this capability to conduct RASSI calculations with different RASS specifications has been removed in versions since v8.0, however, I can't find any justification. Could someone please provide more insight.

  Specific data for JOBIPH file
 JOB001

   -------------------------------------

   Header from SEWARD:

        Integrals generated by seward 4.2.0  , Thu Jul 19 15:48:33 2018

   CASSCF title (first line only):
       (No title given)

   STATE IRREP:                             5
   SPIN MULTIPLICITY:                       1
   ACTIVE ELECTRONS:                       16
   MAX RAS1 HOLES:                          0
   MAX RAS3 ELECTRONS:                      6
   NR OF CONFIG:                        53588
   Wave function type WFTYPE=GENERAL

   Specific data for JOBIPH file
 JOB002

   -------------------------------------
  RAS SPECIFICATIONS DIFFER.
      THIS STATE: MAX NR OF RAS-1 HOLES:                     0
              MAX NR OF RAS-3 ELECTRONS:                     5
  PREVIOUS STATE: MAX NR OF RAS-1 HOLES:                     0
              MAX NR OF RAS-3 ELECTRONS:                     6
  DATA IN JOBIPH FILE NAMED
 JOB002
                                                   WERE
  INCONSISTENT WITH EARLIER DATA. PROGRAM STOPS.

  Errors occured in RASSI/RDJOB.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSI calculation - inclusion of ground and excited states

The reason was probably that the results of such a RASSI calculation could not be trusted.