[molpro-user] Problem with State-Averaging and RASSCF

[Kirk Peterson]

John,

I believe the use of Restrict turns on the use of CSFs as a basis.  In  
that case I don't believe you can state average states
of different spin multiplicities.

regards,

Kirk

On Mar 17, 2008, at 10:43 AM, John Sears wrote:

> I am getting an error when attempting to perform a state-averaged  
> RAS computation with multi.
> I have tried specifying the RAS restrictions several ways:
> Globally for all configurations
>
> {multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;
> restrict,4,6,38.1,39.1,40.1;
> restrict,0,2,43.1,44.1,45.1;
> wf,82,1,0;
> state,4;
> wf,82,1,2;
> state,6;
> print,civector;orbital,3400.3}
>
> I have also tried specifying redundant state-specific restrict cards
> {multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;
> wf,82,1,0;
> restrict,4,6,38.1,39.1,40.1;
> restrict,0,2,43.1,44.1,45.1;
> state,4;
> wf,82,1,2;
> restrict,4,6,38.1,39.1,40.1;
> restrict,0,2,43.1,44.1,45.1;
> state,6;
> print,civector;orbital,3400.3}
>
> Each time the program terminates with the following error
>
> 1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.  
> Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)
>
>
>  Number of frozen core orbitals:  37 ( 37 )
>  Number of active  orbitals:       8 (  8 )
>  Number of external orbitals:    153 (153 )
>
>  State symmetry 1
>
>  Orbital occupancy restrictions for symmetry 1
>   4      6       22200000
>
>  Number of electrons:     8    Spin symmetry=Singlet   Space  
> symmetry=1
>  Number of states:        4
>  Number of CSFs:        570
>
>  State symmetry 2
>
>  Orbital occupancy restrictions for symmetry 1
>   4      6       22200000
>
>  Number of electrons:     8    Spin symmetry=Triplet   Space  
> symmetry=1
>  Number of states:        6
>  Number of CSFs:        730
>
>  ? Error
>  ? illegal ms2
>  ? The problem occurs in cicon
>
>  GA ERROR fehler on processor   0
>
>
> Any help would be greatly appreciated.
> John
>
> -- 
> John S. Sears
> Post-Doctoral Research Associate
> Center for Computational Molecular Science and Technology
> Center for Organic Photonics and Electronics
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta, GA 30332-0400
> Office: MS&E 4202 O
> Phone: (678) 416-0362
> Email: john.sears at chemistry.gatech.edu

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