[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:


but the hessian components are not returned in the molpro output file
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090305/1cf3a82b/attachment.html>

More information about the Molpro-user mailing list