[molpro-user] Enter hessian via matrop?

Dr Seth OLSEN s.olsen1 at uq.edu.au
Mon Jul 25 08:01:11 BST 2005

Hi Molpro-Users,

Is it possible to input a hessian matrix and/or freqs & normal modes
into molpro through an ascii file input (for example, through matrop)? 
Alternatively could the second derivatives (cartesian or otherwise) be
input as variables with the SET command?

I need to calculate excited-state frequencies for a system, and it
simply takes too long to let molpro perform the numerical
differentiation point-by-point(state averaged cas(12,11) wavefunction,
268 contracted basis functions, 126 electrons).  I would like to perform
the differentiation 'manually' by farming the displacements out over a
large cluster of computers, then do my own central differencing of the
excited state gradients & feed this into molpro to begin a quadratic
steepest descents calc.  Can I do this with molpro or do I need to write
my own driver for the steepest descent path as well?




Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


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