[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,
Evgeniy
--
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany
Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________
More information about the Molpro-user
mailing list