[molpro-user] Gradient Information in Variables
Eric Brown
brown at uci.edu
Sat Jan 8 13:26:38 GMT 2005
Dear Molpro Users,
I was thinking about writing a Molpro script which does ab initio
molecular dynamics. I would use either the Gear or Verlet algorithm,
and of course, this would require gradient information. Is it possible
to obtain the gradient information in terms of a variable, akin to how
energies of the various states are returned?
Best regards,
Eric
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