[molpro-user] CASSCF limitation?

Xinzheng Yang yangxinzheng at gmail.com
Wed May 25 22:52:44 BST 2005


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




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