[molpro-user] SA-MCSCF Analytic hessian
Yann Tambouret
yannpaul at bu.edu
Sat Oct 29 04:13:43 BST 2005
Is there a way, with CPMCSCF perhaps, to calculate the SA-MCSCF hessian
analytically? For a particular excited state? I want to do a frequency
analysis of an excited state. I can optimize the geometry analytically,
but I'm having trouble finding the correct syntax to do the frequency
analysis analytically. The molecule has no symmetry, but I include nosym
as a geometry option anyway.
Thanks in advance for any help,
Yann Tambouret
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