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

[andrzeja at chemia.uj.edu.pl]

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