Molcas Forum

researcher

Member

Registered: 2018-06-01

Posts: 5

printing rasscf details during optimization

Dear Users,

I am trying to perform an excited state geometry optimization using the slapaf module. I want a standard rasscf printout at every optimization step to examine the nature of the roots at every step. It is very highly probable that my state-of-interest is going to flip with a lower one, and so i need to locate the step when it happens to rerun slapaf with current option in RlxRoot  in Rasscf section.

So what should be the relevant keyword for it. A cursory glance at the slapaf module shows no such option.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: printing rasscf details during optimization

Check MOLCAS_REDUCE_PRT (https://molcas.gitlab.io/doc/sphinx/use … nment.html).

You may also want to try the TRACK keyword in SLAPAF.

researcher

Member

Registered: 2018-06-01

Posts: 5

Re: printing rasscf details during optimization

Thank you for your reply Ignacio,

i tried the Track keyword, but the calculation crashes with the following error

--- Start Module: slapaf at Fri Jun  1 15:48:13 2018 
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in RdCtl_Slapaf                                                ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 
  *********** ERROR ***********
  The program has been supplied
  with an unknown command.     
  *****************************
TRACK                                                                                                                                                                               
--- Stop Module:  slapaf at Fri Jun  1 15:48:13 2018 /rc= _INPUT_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  auto at Fri Jun  1 15:48:13 2018 /rc= _INPUT_ERROR_ ---
--- Module auto spent 35 seconds 
--- Stop Module:  auto at Fri Jun  1 15:48:13 2018 /rc= _INPUT_ERROR_ ---
--- Module auto spent 35 seconds

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: printing rasscf details during optimization

You need a recent enough version of OpenMolcas, I don't think it's available in Molcas 8.0 or 8.2