Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.


Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2018-05-22 17:33:09

Registered: 2018-05-14
Posts: 4

State for PCM reaction field

I'm currently having two issues with the use of PCM in the RASSCF module

I'm currently trying to generate the reaction fields in equalibrium with the ground state for my complex. Molcas switches the state for the reaction field to state 32.  I decided to use the wavefunction generated from this as the starting wavefunction and switch back to state 1 using the RFROot keyword. Unfortunately, the RASSCF module insists on using 32 even after I selected state 1. Adding the keyword EXPErt does not help. How do I force the RASSCF module to stick to state 1?

My second part question is related to where the reaction field is stored. I'm trying to use the reaction field generated for the ground state for the states in other symmetries and multiplicities using the NONEquilibrium keyword. I've decided to perform the calculations for each symmetry in separate input files because run into I'm getting inconsistent results on the exact same calculation which I suspect is due to a change in reaction field. I thought it was stored in RUNFILE but when I try to pass this file from one input to another using the following

>> COPY <Filename>.RunFile RUNFILE

I get an error indicting that the data for the RF is not found.


Board footer

Powered by FluxBB

Last refresh: Today 00:17:30