Molcas Forum

JonKragskow

Member

Registered: 2020-06-17

Posts: 1

MCPDFT JOBDFT File

Hi,

I'm trying to run an MCPDFT calculation on a Yb3+ complex, and then feed these results to RASSI to include spin-orbit coupling.

I've attached my input file sans coordinates.

The MCFPDFT module successfully terminates but no JOBDFT file is created as per the manual - the MCDENS and MCTRUE files are created.

I thought perhaps it just updates the JOBIPH file from the RASSCF, but running RASSI on that JOBIPH file gives the CASSCF energies.

Basically my question is - What am I doing wrong?

Cheers,

Jon

&SEWARD
AMFI
ANGMOM=0.0 0.0 0.0 Angstrom
RICD
acCD

&RASSCF
Spin = 2
Nactel = 13 0 0
Ras2 = 7
Inactive = 149
CiRoot= 7 7 1
ORBA=FULL
MAXO=1

&MCPDFT
KSDFT = TPBE

&RASSI
Nr of JobIph= 1 7; 1 2 3 4 5 6 7 
Spin
MEES

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: MCPDFT JOBDFT File

Maybe the supporting information on https://doi.org/10.1021/acs.jctc.9b00532 helps.