Molcas Forum

chipmunk

Member

Registered: 2015-11-12

Posts: 23

Solvent treatment in MC-PDFT calculations

Dear Molcas developers and users,

I am trying to do some calculations using MC PDFT for a system with solvent effects. After searching for official information from Molcas websites and having found nothing, I prepared a simple input following Molcas example as follows. The calculation was successfully done. However, two things I am not so sure about my calculation are that: i) Can PCM model be used in MC PDFT calculations? ii) If yes, how can we specify a specific state to take into account effect of solvents? (Similar to multistate CASPT2).

Thank you so much for your help in advance,

Cheers,

Nhan

&GATEWAY 
  Title= Acrolein excited state with solvation 
  Coord=XYZ.xyz; Basis= STO-3G; group= c1 
  RICD 
  RF-input
  PCM-model
   solvent
   acetonitrile 
   AAre
   0.2
  End  of  rf-input 

&SEWARD 
&SCF 
&RASSCF 
  Spin= 1; nActEl= 6 0 0; Inactive= 12; Ras2= 5 
  CiRoot= 1 1 1 

&MCPDFT
  KSDFT=T:PBE
  RFPert 

&RASSCF
  Spin= 1; nActEl= 6 0 0; Inactive= 12; Ras2= 5
  CiRoot= 5 5 1 
  RFRoot= 5 
  NONEquilibrium
  CMSI

&MCPDFT
KSDFT=T:PBE
NoGrad
MSPDft
RFPert 

The output is here
https://github.com/lenhanpham/molcas-st … in/ras.log

Last edited by chipmunk (2022-07-08 10:57:50)

chipmunk

Member

Registered: 2015-11-12

Posts: 23

Re: Solvent treatment in MC-PDFT calculations

I got the official answer from the MC PDFT developer that solvent is not supported currently.

Last edited by chipmunk (2022-07-09 10:15:05)