Molcas Forum

chemmsc2010

Member

From: USA

Registered: 2022-06-27

Posts: 6

XMS-/RMS-CASPT2 dipole moment calculation

Hi all,
I am currently trying to perform a branching plane analysis around a conical intersection (CoIn), and the CAS-SCF and PT2 dipole moments are part of the analysis. I can obtain the correct dipole moments at the CAS-SCF level, I believe, but I am not certain whether my input for the RMS-CASPT2 dipole moment is correct. When I include the DENSity and properties keyword in the PT2 module, I see that dipole moments are printed in the PT2 section in addition to the CAS-SCF dipole moments. I am using the serial version of [Open]Molcas v25.02. I would appreciate your prompt advice regarding my input setup for the PT2 dipole moment calculation.

>>> EXPORT MOLCAS_MOLDEN=ON
>>> COPY $InpDir/$Project.xyz $WorkDir
>>> COPY $InpDir/$Project.JobIph $WorkDir
   &Gateway
   coord = $Project.xyz
   Group = NoSym
   Basis = aug-cc-pVDZ
   RICD
&SEWARD
    DOANA
&RASSCF
  JobIph
  cirestart
  charge = 0
  spin=1
  nactel = 4 0 0
  ras2 = 4
  ciroot = 3 3 1
&CASPT2
   maxiter = 300
   rmulti = all
   imag = 0.2
   ipea = 0.0
   DENSity
   properties

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Kind regards,
Meseret

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,100

Re: XMS-/RMS-CASPT2 dipole moment calculation

I think the DENSITY keyword is known to be buggy, I wouldn't use it.

chemmsc2010

Member

From: USA

Registered: 2022-06-27

Posts: 6

Re: XMS-/RMS-CASPT2 dipole moment calculation

Thank you Ignacio! What would you suggest me? How can I modify my input for PT2 dipole moment?

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Kind regards,
Meseret