Molcas Forum

lblancafort_udg

Member

Registered: 2016-10-24

Posts: 1

How to change MCLR options in a MECI search with CASSCF?

I am trying to run a CASSCF conical intersection optimization and because of MCLR convergence problems I want to modify the MCLR parameters (number of iterations and PCG threshold). I am having problems with that because in the standard optimizations, MCLR is called implicitly by ALASKA.

In a SA-CASSCF optimization I managed to change the MCLR parameters by calling MCLR explicitly before ALASKA, and my input looks like (I show only the relevant part):

& RASSCF 
(...)
& MCLR
  Sala 2
  Iter 500
  Thre 1e-3
&ALASKA
&SLAPAF

The problem is that the MECI search needs to run MCLR three times: ground and excited state, and NAcouplings. I have tried to do it with the following input:

& RASSCF 
(...)
& MCLR
  Sala 2
  Iter 500
  Thre 1e-3
& MCLR
  Sala 1
  Iter 500
  Thre 1e-3
& MCLR
  Nac 1 2
  Iter 500
  Thre 1e-3
&ALASKA
&SLAPAF

But that has not worked, the MCLR module runs successfully three times but the results are not passed to ALASKA. How can I run the MCLR modules with non-std options in this case?

Thanks!

LB

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: How to change MCLR options in a MECI search with CASSCF?

You have to run ALASKA (with ROOT/NAC keyword) after each MCLR