[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,


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