[molpro-user] Can we use two different active spaces in Molpro?

[Yang, Dr S.F.]

Dear all,

This question might sound a bit silly but I am really confused whether Molpro will allow to define two active spaces in the CI program using MULTI card? For example,

{multi; occ,9,3,3,1; wf  ....}
{multi; occ,9,3,3,0; wf  ....}

I tried such a calculation but always end up with an error massage for the second MULTI calcualtion.

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
                                                  ERROR DETECTED
                                                  **************
     EXCESSIVE GRADIENT IN CI
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

Can I ask if this is allowed and how we can do it?

Thank you very much for your help.

Cheers,

Shengfu
-------------------------
Dr. Shengfu YANG
Department of Chemistry
University of Leicester
Leicester LE1 7RH
UK
Tel: +44-116 252 2127
Fax: +44-116 252 3789
-------------------------

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