[molpro-user] second derivative in mcscf
godsi at rsc.anu.edu.au
Mon Aug 7 02:34:48 BST 2006
in the manual of molpro 2006 it say that it's possible to calculate
analytical second derivative using
use analytical second derivatives of the energy. At
second derivatives are only possible for closed shell Hartree-Fock
(HF) and MCSCF wavefunctions without symmetry. It is
not yet possible
to calculate IR-intensities analytically. Note that, due
reasons, the analytical MCSCF second derivatives have to be
in the MCSCF-program using e.g. multi; cpmcscf,hess
(see MULTI) before they can be used in
FREQUENCIES. If analytical
MCSCF second derivatives are available, FREQUENCIES will
use them by default.
however, i can't get the right syntax for it to work.
any suggestion ?
Oded Godsi godsi at rsc.anu.edu.au
Research School of Chemistry, Room E101
The Australian National University
Canberra, ACT 0200, Australia
Phone (61 2) 6125 8307
Fax (61 2) 6125 5995
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