Molcas Forum

sruta

Member

Registered: 2023-10-25

Posts: 1

MCPDFT combined with RASSI

I am trying to use the results from MC-PDFT in the RASSI and WFA modules. The MC-PDFT is running without problems and printing out the corrected energies, but it does not create the JOBPDFT and MCDENS files nor update the current JobIph file. So the RASSI and WFA modules take the information only from the RASSCF run.
I am using OpenMolcas v22.10, the input file is bellow:

&GATEWAY
  title = RASSCF
  coord = fa.xyz
  RICD
  basis = ANO-RCC-VDZP
  SYMT = 0.0

&SEWARD
  grid  input
  grid=ultrafine
  end  of  grid  input

&SCF

&RASSCF
  Charge = 0
  RAS2 = 6
  NActEl = 4
  Spin = 3
  CIroot = 2 2 1

&MCPDFT
  KSDFT = T:PBE
  WJOB

&RASSI
TRD1

&WFA
h5file = $Project.rassi.h5
NXO
H5ORbitals

asauza

Member

Registered: 2023-12-07

Posts: 1

Re: MCPDFT combined with RASSI

When using RASSI, you have to include NROF to specify the number of JobIph files you are going to use, also, with the EJOB keyword you specify the MC-PDFT energies you are going to substitute instead of the RASSCF energies.

Something like this:

>>>COPY $CurrDir/triplet_calculation.JobIph JOB001

&RASSI  &END
NROF = 1 2 
1 2 

EJOB
MC-PDFT energy1
MC-PDFT energy2