[molpro-user] second derivative in mcscf

Peter Knowles knowlespj at Cardiff.ac.uk
Tue Aug 22 10:07:21 BST 2006

Have you looked at testjobs/h2omc_freq.test ?
>>> Oded Godsi <godsi at rsc.anu.edu.au> 08/07/06 2:34 AM >>> 
Dear all,
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  
present‭, ‬analytical
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  
to technical
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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