[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
More information about the Molpro-user
mailing list