Dear Eduardo,
I wonder why you wanted to get the Mulliken charges. Did you try to follow
the resp protocol to get the RESP charges?
On Mon, 17 Sep 2007, Eduardo Mendez wrote:
> As Shakespeare said sometime in a dream of mine"Whats on an
> approximation, whatever else its basis set it would smell as sweet (he
> may have said that about aromatic compounds)"
>
> I tried a different program and got Mulliken charges, the question
> however remains open, as
> I do not know to what degree my calculations will be accurate. If anyone
> knows something about
> the mischievous Oxalate let me know.
>
> Eduardo
> Eduardo Mendez wrote:
> > Greetings Amber users
> >
> > I was wondering if anyone could share the amber parameter files for
> > oxalate. I did gaussian calculations to get the mulliken charges,
> > however, to my dismay, gaussian gives me an isomer, which
> > is not in the planar conformation one would expect it to be :(
> > Any idea were can I find a library site other than
> > http://pharmacy.man.ac.uk/amber/ ???
> >
> > Thanks in advance
> >
> > eduardo
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>
--
Ilyas Yildirim
---------------------------------------------------------------
= Department of Chemistry - =
= University of Rochester - =
= Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) =
= http://www.pas.rochester.edu/~yildirim/ =
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Received on Wed Sep 19 2007 - 06:07:31 PDT
