[molpro-user] CASSCF error

[Dorra Khiri]

Dear Molpro users, 


I want to perform a CASSCF calculation for CH2IO2 in C1 symmetry. 
But I have got this error: 

ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 

**** SINGULARITY IN SCHMIDT ORTHOGONALISER 
ISTATE = 1 

I would appreciate if you could help me to resolve this problem. 

Best regards. 

Dorra. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170414/f055884a/attachment.html>