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#1 2017-04-21 13:06:05

Rafael
Member
Registered: 2016-11-16
Posts: 9

CASPT2 with GASSCF orbitals

Hi,

Is it possible to get CASPT2 energies from GASSCF wave functions?

I used the following input:

&GATEWAY
Basis set
C.cc-pVDZ
C1    -0.5640000  0.000000  0.000000 Angstrom
End of basis
Basis set
O.cc-pVDZ
O1     0.5640000  0.000000  0.000000 Angstrom
End of basis
*------------------------------------------------------------------------------
 &SEWARD &END
End of input
*------------------------------------------------------------------------------
 &SCF &END
PRORbitals
 2 1.d+10
OCCUPIED
 7
OCCNumbers
 2.0 2.0 2.0 2.0 2.0 2.0 2.0
End of input
*--------------------------------------------------------------------------------
>> LINK FORCE $Project.JobIph_S1   JOBIPH
>> LINK FORCE $Project.JobOld_S1x  JOBOLD
>> LINK FORCE $Project.ScfOrb      INPORB
 &RASSCF &END
LUMORB
Symmetry
 1
Spin
 1
Supsym
 1
 1 1
NACTel
14 0 0
GASSCF
 1
 9
 14 14
End of input
*-------------------------------------------------------------------------------
>> LINK FORCE $Project.JobMix_S1x  JOBMIX
 &CASPT2 &END
NoMultistate
Frozen
 0
IMAG
0.05
End of input

But I am getting this error:

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

                                              &CASPT2

                                   only a single process is used
                        available to each process: 28 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 Cholesky algorithm in CASPT2 =    1


++    Wave function specifications:
      -----------------------------

      Number of closed shell electrons           0
      Number of electrons in active shells      14
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals                0
      Number of active orbitals                  9
      Number of secondary orbitals              19
      Spin quantum number                      0.0
      State symmetry                             1
      Number of CSFs                           540
      Number of root(s) available                1
      Root 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                            0
      Inactive orbitals                          0
      Active orbitals                            9
      Secondary orbitals                        19
      Deleted orbitals                           0
      Number of basis functions                 28
--

      Type of Fock operator: STANDARD
      Type of 0-order Hamiltonian: STANDARD WITH DEFAULT IPEA
        "IP-EA" denominator shift =      0.25
      Extra imaginary denominator shift =      0.05
      The input orbitals and the CI vector will be transformed.

  ERROR IN SUBROUTINE GINIT.
   NR OF ACTIVE ORBITALS:                    1
  NR OF ACTIVE ELECTRONS:                   14
         SPIN DEGENERACY:                    1
--- Stop Module:  caspt2 at Fri Apr 21 14:03:31 2017 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  caspt2 at Fri Apr 21 14:03:31 2017 /rc= _INTERNAL_ERROR_ ---

Ps.: I need to use GASSCF because I want to compute single and double core-excited states.

Last edited by Rafael (2017-04-21 13:07:22)

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#2 2017-04-24 14:50:59

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 245

Re: CASPT2 with GASSCF orbitals

As far as I know, the CASPT2 program currently supports CASSCF and RASSCF wavefunctions, but not GASSCF.

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#3 2017-09-13 13:26:50

limanni
Member
Registered: 2015-11-09
Posts: 5

Re: CASPT2 with GASSCF orbitals

Yes. GASPT2 is possible.... http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00382

And it is in the OpenMolcas... do not hesitate to ask me if you have questions.

Giovanni

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#4 2017-09-21 14:33:19

Rafael
Member
Registered: 2016-11-16
Posts: 9

Re: CASPT2 with GASSCF orbitals

limanni wrote:

Yes. GASPT2 is possible.... http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00382

And it is in the OpenMolcas... do not hesitate to ask me if you have questions.

Giovanni

Hi Giovanni,

I used the latest Molcas 8.2 version, so apparently the GASPT2 is not implemented on it. I'll have to wait for a newer version.

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#5 2017-09-22 10:15:02

Rafael
Member
Registered: 2016-11-16
Posts: 9

Re: CASPT2 with GASSCF orbitals

limanni wrote:

Yes. GASPT2 is possible.... http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00382

And it is in the OpenMolcas... do not hesitate to ask me if you have questions.

Giovanni

I got access to the OpenMolcas 17.0 and I tried the same input I posted above but I got the same error. Is there any special keyword to allow CASPT2 on top of GASSCF?

Thank you for the help

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