Molcas Forum

emilioerc

Member

Registered: 2021-12-27

Posts: 9

RASSI module with GASSCF

Dear all,

I am using GASSCF to modelate the double core-hole states, so the same with single core-hole states.
Is it possible to use RASSI module to calculate some properties I need using GASSCF instead of RASSCF wavefunctions? The problem is that the do not have the same number of configurations:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &RASSI

                                   only a single process is used
                      available to each process: 2.0 GB of memory, 16 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


      ********************************************************************************
      *                                                                              *
      *                             General data section                             *
      *                                                                              *
      ********************************************************************************

   Specific data for JOBIPH file JOBIPH01                                                                                                                        
   -------------------------------------

  (NOTE: The nr of RAS1, RAS2 and RAS3 orbitals as recorded on the JOBIPH file do not match
  the number of active orbitals. But this is a pure CASSCF case. Maybe the RASSCF programmer did
  not bother with the RAS1..RAS3 arrays in that case. RASSI will reset these arrays as needed.)


   Header from SEWARD:
                                                                               
        Integrals generated by seward 4.2.0  , Thu Jan  6 15:22:22 2022        

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

   STATE IRREP:                            1
   SPIN MULTIPLICITY:                      1
   ACTIVE ELECTRONS:                      20
   MAX RAS1 HOLES:                         0
   MAX RAS3 ELECTRONS:                     0
   NR OF CONFIG:                       36618

   Specific data for JOBIPH file JOBIPH02                                                                                                                        
   -------------------------------------

  (NOTE: The nr of RAS1, RAS2 and RAS3 orbitals as recorded on the JOBIPH file do not match
  the number of active orbitals. But this is a pure CASSCF case. Maybe the RASSCF programmer did
  not bother with the RAS1..RAS3 arrays in that case. RASSI will reset these arrays as needed.)


   Header from SEWARD:
                                                                               
        Integrals generated by seward 4.2.0  , Thu Jan  6 15:22:22 2022        

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

   STATE IRREP:                            1
   SPIN MULTIPLICITY:                      1
   ACTIVE ELECTRONS:                      20
   MAX RAS1 HOLES:                         0
   MAX RAS3 ELECTRONS:                     0
   NR OF CONFIG:                       26418