[molpro-user] DKH2 gradients
kipeters at wsu.edu
Sun May 3 16:16:54 BST 2015
Thanks Joachim and Werner, this is what I suspected.
thanks for getting back to me,
> On May 3, 2015, at 1:04 AM, Hans-Joachim Werner <werner at theochem.uni-stuttgart.de> wrote:
> 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.
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