[molpro-user] CASSCF limitation?

[H. -J. Werner]

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