[molpro-user] Numerical gradients
Tho_one at gmx.de
Mon Aug 25 12:19:07 BST 2014
Dear Molpro users,
I'm having problems to get a numerical gradient calculation done during
the maximum walltime of the calculation cluster. Since it is unlikely
that I will get special treatment for my jobs, I wondered if there is a
possibility to save and restart numerical gradient calculations. It
seems to be possible with frequency calculations, but I could not find
anything similar for gradients. Am missing something?
Any help would be highly appreciated.
More information about the Molpro-user