[molpro-user] Problem with SELECT after state-average CAS

[Andy May]

Marcin,

A bug report has been made about this (bug 3014).

It appears that 'select' keyword must appear before 'wf' and 'state'
keywords when running the ci program. By reordering the input you should
be able to run the calculation.

Best wishes,

Andy

On 04/02/11 19:53, andrzeja at chemia.uj.edu.pl wrote:
> I need to perform MRCI calculations after state-average CASSCF. I would
> like to select a few most important configurations, using SELECT with a
> certain threshold value.
> 
> What should I do to make it work?
> 
> My input looks like that:
> 
> {multi
> closed,18,1,17,1
> occ,18,6,17,6
> save,ref=4000.2
> wf,86,3,0;state,2
> accuracy,gradient=1.0D-6,step=1.0e-5,econv=1.0d-9
> maxiter,15
> }
> 
> {ci
> closed,18,1,17,1
> occ,18,6,17,6
> core,8,1,8,1
> wf,86,3,0;state,2,1,2
> select,4000.2,,0.1
> save,7100.1
> }
> 
> The same input works perfectly when the state-specific CASSCF precedes the
> MRCI. However, when two states are calculated simultaneously in the CASSCF
> procedure, then the selection seems not to take place.
> 
> I will greatly appreciate any help.
> 
> Dr Marcin Andrzejak
> Dept. of Theoretical Chemistry
> Jagiellonian University
> Krakow, Poland
> 
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