[molpro-user] A specific question on calculating some non-standard quantity (matrix)

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Thu Jul 2 15:38:30 BST 2015

Dear Developers and Users of Molpro,

I am interested in calculating/estimating elements of the
following matrix:

<Psi| d^2 H / dQ^2 |Psi>

where |Psi> is a ground state (for instance HF) WF,
H is the standard electronic Hamiltonian and Q is some nuclear
coordinate. This is not exactly the Hessian matrix,
though it has some relation with the latter.

I wonder if some might have an idea how one can calculate
it numerically using Molpro capabilities or/and its Matrop utilities.
Many thanks in advance!

Best regards,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

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