[molpro-user] Analytic frequency calculation

lydia theochemly at gmail.com
Thu May 26 04:29:05 BST 2011


Hello,
I try to calculate the analytic frequencies for a quartic ground state
with casscf method, but get the error messages.
ANO-RCC basis set was used for C,H,Y elelment.
Part of input are as follows:
{multi;orbprint,10;print,civector;maxiter,40
 closed,39;occ,48
 wf,81,1,3;state,1
 CPMCSCF,hess}
 {frequencies}
*********************************************************************
The output show that

PROGRAM * HESSIAN

 *** Long output written to logfile /home/1-freq.log ***

 nek=                    39   nh=                    39   nr=
                    42
 ? Error
 ? Inconsistent dimension
 ? The problem occurs in read_hess

by the way,  the MCKINLEY (Hessian of the energy)  was finished, and
MULTI hessian saved to record  5300.2.

Could anyone give me some idea about it?

lydia



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