[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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