[molpro-user] DKH2 gradients

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Sun May 3 09:04:37 BST 2015

This is not possible. I changed the program (development version) so that now numerical gradients and hessians are used if the Douglas-Kroll-Hess hamiltonian is used. 

> Am 30.04.2015 um 19:55 schrieb Kirk Peterson <kipeters at wsu.edu>:
> Does anyone know if the RS2 analytical gradients are valid in conjunction with the DKH2 Hamiltonian?  My guess is perhaps not, but it runs without any errors.
> thanks,
> -Kirk
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