Molcas Forum

josejc

Member

Registered: 2016-09-18

Posts: 9

How run a MC-PDFT calculation

According to http://onlinelibrary.wiley.com/doi/10.1 … 24221/full, MOLCAS 8 includes the possibility of performing MC-PDFT calculations. I tried to run an example based on the information present in the supplementary material and I get the following error.

     Unknown DFT functional                                             

I'm Attach the input file

&GATEWAY
coord=c2h4.xyz
basis=AUG-CC-PVDZ
Group=Nosym
&SEWARD
&SCF
&RASSCF &END
LINEAR
CIONLY
JOBIPH
CIREstart
nActEl
6 0 0
FROZen
0
INACTIVE
5
RAS2
8
DELEted
0
KSDFT
ROKS
TPBE
Symmetry
1
Spin
1

My doubts are:
Is the input structure correct?
Does the current version of MOLCAS present in repositories already include this feature (MC-PDFT)?

Regards
José

limanni

Member

Registered: 2015-11-09

Posts: 5

Re: How run a MC-PDFT calculation

You may use OpenMolcas molcas now. Going to your input, I'd like to focus on this piece of your input:

JOBIPH
CIREstart

JOBIPH and CIRESTART imply that you have an existing JobIph file that you need to communicate to Molcas via the EMIL command:

>>COPY $CurrDir/blabla.JobIph JOBOLD

At that point your RASSCF module will read orbitals (JOBIPH keyword) and CI vector (CIRESTART) from this existing JobIph file.

The JobIph file must be generated by a previous RASSCF run. It can be a CASSCF, RASSCF or GASSCF calculation.

So in your input you are missing a previous &RASSCF that generates the JobIph file later needed for the MC-PDFT.

Hope this helps. Do not hesitate to contact me if needed.

Good luck,
Giovanni