AMBER Archive (2006)

Subject: Re: AMBER: ab initio terminology query

From: Jiri Sponer (
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

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to