AMBER Archive (2006)

Subject: Re: AMBER: ab initio terminology query

From: Jiri Sponer (sponer_at_ncbr.chemi.muni.cz)
Date: Wed Nov 01 2006 - 12:34:57 CST

>
> Only the original author can really say what was meant by the phrase
> quoted at the very top. My original read was the same as that of Ross,
> although it seems like unusually large basis set in which to do optimization.
> But Jiri is also correct in pointing out that this *is* a standard qchem
> notation; that interpretation, however, would imply the use of a very
> non-standard set of RESP charges. Absent definitive information, we're all
> just guessing.
>
> ...dac

   Dear Dave,

   I would also agree charges should be standardly HF/6-31G*
   level, due to polarity of the charge distribution, etc.
   As far as the terminology, however, I think I have never
   seen a reversal of the standard QM notation in the literature.
   Looks more complicated than it was at the beginning.....

   Best wishes, Jiri

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