Please read the description in the latest version of the UG (and make
sure, you have the latest qtl-program installed.
hamad at fhi-berlin.mpg.de schrieb:
Dear Peter,
How can charges be obtained in a coordinate system of a
distorted octahedral environment using the QTL program??
Dear Peter,
Thanks a lot for your reply.
OK, I will try with the QTL-program as you suggested.
Best regards and thank you again,
Ruben
This is a very old comment and no longer valid.
As far as I know G.Vielsack is not in science anymore for 15 years
or so
and I do not
This is a very old comment and no longer valid.
As far as I know G.Vielsack is not in science anymore for 15 years or so
and I do not have this program either.
My suggestion is to use the standard setup for scf, and then use the
QTL-program to calculate partial charges in a coordinate system of
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