[Wien] SYM program

[hamad@fhi-berlin.mpg.de]

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 This is a very old comment and no longer valid.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 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 your
> choice.
>
> The new QTL program by Pavel Noval, which we will release in the next
> days with the next WIEN2k version, allows in very simple manner to
> select a specific coordinate system.
>
>
> Ruben Weht schrieb:
>> 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 tell me how to get
>> that program or to contact Dr. vielsack.
>>
>> Thanks in advance,
>>
>>               Ruben
>>
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