Dear Kamali,
> I actually do have another question. I would like to generate charges using
> a basis set besides HF/6-31G* and AM1-BCC, and I was wondering if (a) the
> RED Server has or will have such a potential, and (b) if you have any
> suggestions about generating charges with other, non-standard basis sets.
The use of HF/6-31G* is related to implicit polarization requested in
the additive Amber force field model. See
http://ambermd.org/doc6/html/AMBER-sh-19.4.html#sh-19.4
Be aware of what you do when using MP2 or DFT methods. For instance
MP2/aug-cc-pTVZ is used in the non-additive/polarizable FF model.
Concerning AM1-BCC, the later approach is supposed to be an
'approximation/simplification' of the RESP approach. Considering that
HF/6-31G* cost nothing (from a cpu point of view) our days I do not
understand why one would need an 'approximation' of the RESP method...
and obviously approximation/simplification has nothing to do with
breaking chemical equivalencing (just my personal opinion)...
R.E.D. Server charge models are described at:
http://q4md-forcefieldtools.org/REDS/popup/popkeyword.php
R.E.D. Server Development charge models are described at:
http://q4md-forcefieldtools.org/REDS-Development/popup/popkeyword.php
regards, Francois
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Received on Thu Jul 04 2013 - 08:00:04 PDT
