[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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