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,
How can charges be obtained in a coordinate system of a
distorted octahedral environment using the QTL program??
Best regards
Bothina
> This is a very old comment and no longer valid.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
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 This is a very old comment and no longer valid.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This is a very old comment and no longer valid.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 yo
Dear Peter and Wien2k users,
In the userguide a program done by G. Vielsack, SYM, is mentioned.
If I understood well it is to compute the corresponding LMs
for an arbitrary local rotation matrix and then to do
a SCF calculation with that matrix and LMs.
I would appreciate it very much if you can
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