[molpro-user] CASSCF limitation?

[Xinzheng Yang]

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