Subject: Re: CCL:ploting electron holes

From: Ingo Brunberg <[email-masked]>
Date: Wed, 19 Feb 2003 12:55:01 +0100 (CET)

Hello,

here are some hints.
Compute (using Gaussian) a cube file with the electron density for
each of the two species. Then compute a new cube file of the electron
density difference with the cubman utility that comes with Gaussian.
Finally use a program, that can calculate and visualize an isosurface
of those cube data, for example OpenDX (an import filter is publicly
available), gOpenMol or (try that first) Molekel.

Regards,
Ingo

> Date: 	Wed, 19 Feb 2003 15:33:20 +0100 (CET)
> From: Maciej Haranczyk <[email-masked]>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
> Sender: "Computational Chemistry List" <[email-masked]>
> Precedence: bulk
> 
> Hello CCL,
> 
> I would like to plot an electron hole (difference in electron density of
> neutral and cation at the same geometry) from Gaussian98 outputs. Do you
> know any software that can draw 2D or 3D picutes of electron holes ?
> 
> Best wishes
> Maciek
> 
> 
> -- 
> 
>  Maciek Haranczyk
>  [email-masked]