[molpro-user] Gradient Information in Variables

[Peter Knowles]

This is quite straightforward to do, although unfortunately not documented:

geometry={o;h,o,r;h,o,r,h,theta};r=1 angstrom, theta=104 degree
rhf
force;varsave
table,gradx,grady,gradz

Peter

Eric Brown wrote:

> 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
>