[molpro-user] Enter hessian via matrop?

[Dr Seth OLSEN]

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?

Cheers,

Seth

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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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