problems with CI calculations

Aleksey Kuznetsov kuznetsov at cc.usu.edu
Wed Sep 26 21:27:46 BST 2001


Dear Molpro Users,

I'm doing CI calculations on P4 structure with D2h symmetry; the input file
looks as follows:

***,P4_d2h_CASSCF_CI
memory,32,m
gprint,basis,orbitals,pairs,civector
r=2.32012
r1=2.07943
geometry={angstrom;
P;
P,1,r;
P,1,r1,2,90.0;
P,3,r,1,90.0,2,0.0}
basis=6-311+G*
rhf;occ,7,2,6,1,6,2,5,1;wf,60,1,0;
ccsd(t);
multi;occ,8,2,7,2,7,3,6,2;closed,6,1,5,1,6,2,5,1;wf,60,1,0;maxiter,300;
ci;occ,6,2,6,2,7,3,5,2;closed,6,1,5,1,6,2,5,1;wf,60,1,0;maxiter,300,300;

During CI calculations program quits giving the following message:

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

OVERLAP BETWEEN INITIAL AND PRESENT VECTORS

            1

1       0.5703668

ERROR EXIT


Could anybody please help me with this problem?

Thank you so much in advance!

Sincerely Yours,
Aleksey Kuznetsov.




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