Subject: Summary addendum:3D-grid of current density tensors

From: Daniel Geuenich <[email-masked]>
Date: Thu, 09 Jul 1998 09:43:00 +0000

Dear CCL-lers,

about two weeks ago I summarized my question concerning the computation
of
a 3D-grid of current density tensors. The only answer I got to this time
said that
my problem is not solvable with G94.

After this I received this message from Ernst-Udo Wallenborn:

>Hi Daniel,
>
>
>i should've answered your question, but i just didn't find the time.
>
>On Tue, 23 Jun 1998, Daniel Geuenich wrote:
>>
>> I am interested in generating a plot of the current density.
>> When using the NMR=CSGT or NMR=IGAIM keyword, Gaussian 94
>> prints only one current density tensor, but what I need is
>> a calculation of the current density tensor over a
>> 3-dimensional grid of points.
>
>
>
>Doug Fox is only partially right. While g94 does not include the
>feature you request as a regular option, and Bader's AIMPAC code is a
>bad starting point for trying to include it, Jerzy Cioslowski's
>implementation of CSGT in g94 does calculate this. If you don't mind
>hacking link 1002 (basically you have to include a couple of
>write statements at the right point) you can get a printout of the
>current density tensor field on the grid used by g94. You can
>then refine the data (remap onto a different grid for example)
>and visualize it using your favourite visualisation system (avs
>would be my advice).
>
>This is suboptimal of course, for one would like to have something
>like a subroutine CurrTens(moldata,grid), but it did work for us.
>(Wallenborn, Haldimann, Klaerner, and Diederich, Chem. Eur. J.,
>submitted)
>
>
>--
>Ernst-Udo Wallenborn
>Laboratorium fuer Physikalische Chemie
>ETH Zuerich

Many thanks to Ernst-Udo Wallenborn!