[molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

[Anastassia Alexandrova]

Hi All!
I am running geometry optimization with SA-CASSCF and have the error at the opt
step, "SINGULARITY IN SCHMIDT ORTHOGONALISER". Would anyone please advise me on
how I can fight it? Here is my input:

***,comment
memory,400,m
basis=6-31G*
geometry={angstrom;
...
}

gthresh,energy=1.d-6
{uhf;occ,56;wf,112,1,0;maxit,200}
{casscf;maxit,200;occ,62;closed,50;wf,112,1,0;state,3;
cpmcscf,grad,3.1,spin=0.0,accu=1.0d-7,record=5103.1}
{force
samc,5103.1}
optg,startcmd=casscf


Thank you much!
Anastassia
---------------------------------------
     Anastassia Alexandrova, Ph.D.
           Yale University
       Department of Chemistry
         225 Prospect Street
       New Haven, CT 06520-8107
         Phone: 203-432-6068
          Fax: 203-432-6068
    anastassia.alexandrova at yale.edu
http://zarbi.chem.yale.edu/~anastassia/
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