[molpro-user] CASSCF limitation?

[H. -J. Werner]

No, there is no important reason, other than that there are max 8 spatial
symmetries, and we did not think about state-averaging different spin
symmetries. In the next Molpro version the limit will be 16. 
HJW


On Do, 26 Mai 2005, Xinzheng Yang wrote:

>Unfortunately, I do not have the source code of Molpro. We just bought
>executable program package. Is there some important reason why the 
>max number of state symmetries in molpro is limited to 8?
>
>Best regards,
>
>Xinzheng
>
>On 5/26/05, H. -J. Werner <werner at theochem.uni-stuttgart.de> wrote:
>> It is a built-in limitation. The max number of state symmetries in
>> molpro2002.6 is 8.  You can try to increase parameter mxstsy in
>> common/cstate and recompile.
>> Best regards
>> H.-J. Werner
>> 
>> 
>> 
>> On Mi, 25 Mai 2005, Xinzheng Yang wrote:
>> 
>> >Dear molpro users,
>> >
>> >When I do a SA-CASSCF calculation with more than 8 State Symmetry,
>> >the program always has the following error information:
>> >
>> > State symmetry 9
>> >
>> > ERROR EXIT
>> > CURRENT STACK:      MAIN
>> >
>> >
>> >The CASSCF part of my input file is this:
>> >
>> >casscf
>> >maxiter,50
>> >core,6,2,2,0
>> >closed,8,3,3,1
>> >occ,13,5,5,1
>> >wf,40,1,0;state,3;
>> >wf,40,2,0;state,2;
>> >wf,40,3,0;state,2;
>> >wf,40,4,0;state,2;
>> >wf,40,1,2;state,5;
>> >wf,40,2,2;state,4;
>> >wf,40,3,2;state,4;
>> >wf,40,4,2;state,5;
>> >wf,40,1,4;state,2;
>> >wf,40,2,4;state,2;
>> >wf,40,3,4;state,2;
>> >wf,40,4,4;state,3;
>> >---
>> >
>> >Does this error is the limitation of Molpro or my input has flaw?
>> >--
>> >Xinzheng Yang
>> >1071 Clayton Ln, Apt. 1406
>> >Austin, TX 78723
>> 
>> --
>> Prof. Hans-Joachim Werner
>> Institute for Theoretical Chemistry
>> University of Stuttgart
>> Pfaffenwaldring 55
>> D-70569 Stuttgart, Germany
>> Tel.: (0049) 711 / 685 4400
>> Fax.: (0049) 711 / 685 4442
>> e-mail: werner at theochem.uni-stuttgart.de
>> 
>
>
>-- 
>Xinzheng Yang
>1071 Clayton Ln, Apt. 1406
>Austin, TX 78723

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de