[molpro-user] NSTATI!!!

[Joseph Lane]

Hi,

I'm trying to do some MRCI excited state calculations of SO2 using Cs 
symmetry but keep coming up with the following error:

 NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1. 
INCREASE NSTATI!

 OVERLAP BETWEEN INITIAL AND PRESENT VECTORS

I have tried to increase NSATI, and also tried to increase the number of 
states calculated in the previous CASSCF.

The problem does not occur if the geometry is described as C2v, or if it 
is reduced to Cs from a C2v Z-matrix.

Any ideas???

I note that this problem has been decribed several times with no answer, 
could someone PLEASE respond this time

The input file is as follows:

 ***,SO2 Cs
 mem, 200,M
 gprint,orbitals=20,civector
 r1=1.431 ang, r2=1.431 ang, theta=119.3
 geometry={S;
           O1,S,r1;
   O2,S,r2,O1,theta}
 basis=AVTZ
 hf

 CASSCF
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,1,0; State,2;
 WF, 32,2,2;
 WF, 32,2,0; State,2;
 CI
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,1,0;
 Save, 7100.1;
 optg
 show, r1, r2, theta
 CI
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,1,0; state,1,2
 Save, 7200.1;
 optg
 show, r1, r2, theta
 CI
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,2,2;
 Save, 7300.1
 optg
 show, r1, r2, theta
 CI
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,2,0;
 Save, 7400.1;
 optg
 show, r1, r2, theta
 CI
 OCC,16,5;
 CLOSED,11,2;
 WF, 32,2,0; state,1,2
 Save, 7500.1;
 optg
 show, r1, r2, theta
 CI;
 trans, 7100.1, 7200.1;
 CI;
 trans, 7100.1, 7300.1;
 CI;
 trans, 7100.1, 7400.1;
 CI;
 trans, 7100.1, 7500.1;