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

[Andy May]

Shengfu,

Please could you post the full output file?

Thanks,

Andy

Yang, Dr S.F. wrote:
> 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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