[molpro-user] DKH2 gradients

Werner Győrffy gyorffy at theochem.uni-stuttgart.de
Sat May 2 21:27:39 BST 2015

Dear Kirk,

It seems that only analytical one-electron properties such as, for 
example, dipole moments are available. Nuclear gradients are not 
available. I have tested it for HF and RS2 methods (using ALASKA for 
nuclear gradients) by comparing results with numerical and analytical 



On 04/30/2015 07:55 PM, Kirk Peterson wrote:
> 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 _______________________________________________ Molpro-user
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