[molpro-user] Hessian

Luis Poveda poveda.calvino at gmail.com
Thu Mar 5 15:28:53 GMT 2009


Dear all,

How I can get via a simple calculation (eg. HF level) the matrix of the
second energy derivatives respect to the cartesian coordinates (Hessian)?

example after a scf calcularion I put:

hessian;
print,hessian

but the hessian components are not returned in the molpro output file
thanks
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