[molpro-user] CASSCF calculated frequencies
xgguo
changeng025 at 126.com
Fri Dec 30 11:33:43 GMT 2011
Dear Molpro community,
Using the CASSCF method, I calculated the frequencies of a molecule under the C1 geometries. However, one imaginary frequency (70.9i) are found.
My main input file is below:
***,
memory,400,M
geomtyp=xyz
symmetry,nosym
geometry={
16
input.xyz
}
basis=6-31G*
gprint,civector
{rhf
occ, 46;
closed,46;
wf,92,1,0;
orbital,2100.2;}
{multi
occ, 50;
closed,42;
orbital,2140.2;
wf,92,1,0;state,1;}
optg
frequencies
put,gaussian,cas88_optc1_s0.gjf;
put,molden,cas88_optc1_s0.molden;
---
How I can solve the problem ?
Thanks in advance,
xgguo
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