Re: CCL:potential from part of the system

[deyulu <deyulu +*+ ks.uiuc.edu>]

 Jose:
 	Thank you for your suggestion. I think it will work,
 but the accuracy of the potential is largely limited by the
very point charge approximation. I wonder if there is a way to
 use the nuclear charges and electron wavefunctions of a desired
 part of the system to compute potential. I would imagine this
 could be achieved by setting the coefficients of some atomic
 orbitals to zero.
 	Best
 	Deyu
 **************************************************************
 Deyu Lu
 Tel:     217-367-7102(h), 217-244-8946(O)
 Office:  3111, Beckman Institute, UIUC
 Address: 2118 S. Orchard St., Apt. 203, Urbana, IL, 61801
 **************************************************************
 On Mon, 30 May 2005, Jose Gascon wrote:
>  Deyu, if your Gaussian Job included a calculation
>  of point charges (esp or chelpg) then the
>  electrostatic potential from a subset of atoms
>  is the sum of coulombic terms over that subset.
>  My suggestion is, take those point charges, take
>  the coordinates of your system and make a small
>  program to calculate the electrostatic potential
>  wherever you want.
>                      Jose
>  On Mon, 30 May 2005, deyulu wrote:
> >  Dear CCL:
> >   	I want to obtain the potential field from only part of
> >  my system, eg., the electrostatic potentail that a real ion
> >  feels from the rest of the system. Does anyone know if there
> >  is a quick way to do this from a Gaussian checkpoint file?
> >   	Thanks
> >   	Deyu
> >  **************************************************************
> >  Deyu Lu
> >  Tel:     217-367-7102(h), 217-244-8946(O)
> >  Office:  3111, Beckman Institute, UIUC
> >  Address: 2118 S. Orchard St., Apt. 203, Urbana, IL, 61801
> >  **************************************************************
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