[CPMD-list] calculate atomic charges

[Juerg Hutter]

Hi

CPMD trys to select ESP fitting points in the range
of 2-4 times the vdW radius of all atoms.
This will only work for molecules and if there is enough
space between the molecule and the edge of the
simulation box.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 8 Mar 2004, Weiguo Yin wrote:

>
>
>
>
> Dear list,
>
> I tried to calculate atomic charges and met the following error. Could
> somebody tell me how to fix it?  Your help would be appreciated very much.
>
>            >>>> Output <<<<
>
> ESP CHARGES| NUMBER OF FITTING POINTS                                 0
>  ESP CHARGES| NOT ENOUGH FITTING POINTS
>  PROGRAM STOPS IN SUBROUTINE SELECTP| NR OF POINTS [PROC=   0]
>
>            >>>> Input <<<<
> &CPMD
>   RESTART WAVEFUNCTION LATEST
>   PROPERTIES CALCULATION
> &END
> &PROPERTIES
>   PROJECT WAVEFUNCTION
>   CHARGES
> &END
> &SYSTEM
> ...
> &END
>
> &ATOMS
> ...
> &END
>
> &DFT
> ...
> &END
> &BASIS
>   PSEUDO AO 2
>   0 1
>   PSEUDO AO 2
>   0 1
>   PSEUDO AO 2
>   0 1
> &END
>
> Sincerely,
>
> Dr. Weiguo Yin
> Department of Physics
> University of Nebraska at Omaha
> Omaha, NE 68182
> U.S.A.
> TEL: (402) 554 3730
> FAX: (402) 554 3100
> E-mail: wyin at mail.unomaha.edu
>
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