[molpro-user] Print all the CSF in a MRCI calculation

[José Cortés]

Dear Molpro Users and Developers


I have some questions about print the coefficients of the CSF in a MRCI
calculation.

If it included in the input
                gthresh, printci = 0
                GPRINT, civector
and in the part of the MRCI
                print, PAIRS = 1;

After finishing the MRCI calculation are listed the coefficients of the CSF
associated with the reference function, as well as those generated from
single and double excitations from it. However due to the size of the CI
expansion in the last two cases it appears
             TOO MANY TO BE PRINTED SINGLE coefficients. REST IGNORED
             TOO MANY TO BE PRINTED SINGLE coefficients. REST IGNORED
and are listed only a few coefficients.

My questions are:
Are printed all the coefficients with a higher value than indicated in
"printci"?
Is there a way to print the CI vector in terms of determinants?
What should I do to print the coefficients of all the CSF in a MRCI
calculation?

I would greatly appreciate any information you could give me about it


regards
José Jara
Universidad Nacional
Autónoma de México
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