Re: CCL:Long range Coloumb forces included in PM3 semiempirical
methods?
- From: "George Papamokos"
<me00109<<at>>cc.uoi.gr>
- Subject: Re: CCL:Long range Coloumb forces included in PM3
semiempirical methods?
- Date: Sat, 19 Jul 2003 02:21:59 +0300
Dear Connie,
If you want to include long range interactions in your calculation, you
probably need to go to a much heavier level of theory wich includes electron
correlation. Semiempirical, HF and DFT methods fail when it comes, for
example, to dispersion forces ( London bonds).
George Papamokos
Ph.D. Student
Ioannina University
Dept. of Chemistry
Sector of Physical Chemistry
----- Original Message -----
From: "Connie Chang" <cc236<<at>>cornell.edu>
To: <chemistry<<at>>ccl.net>
Sent: Wednesday, July 16, 2003 10:07 PM
Subject: CCL:Long range Coloumb forces included in PM3 semiempirical
methods?
> Hi --
>
> Does anyone know if long range Coloumb forces are included in
> semi-empirical methods like PM3?
>
> Thanks,
> Connie
>
>
>
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