[molpro-user] Bader's atoms in molecule analysis with molpro?

[Anatoliy Volkov]

Greetings,

I believe there is another way, actually several of them.

Long time ago, I wrote a simple conversion utility called molden2wfn.
It should be able to read wavefunction in Molden-type format written out by Molpro,
and create a standard WFN file that can be processed in Bader's AIMPAC or any
other utility such as MORPHY, AIM2000 etc.

Alternatively, it should be straightforward to modify my own code called DenProp
(J. Comput. Chem. 2009, 30, 1379-1391.) to read Molden-type wavefunction for
GTO's (it can already read Molden-type format for STO's).

Regards,
Anatoliy Volkov, PhD
Associate Professor
Department of Chemistry
Middle Tennessee State University


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Today's Topics:

   1. Bader's atoms in molecule analysis with molpro? (Lorenzo Lodi)
   2. Re: Bader's atoms in molecule analysis with molpro?
      (Tatiana Korona)


----------------------------------------------------------------------

Message: 1
Date: Fri, 18 May 2012 16:58:55 +0100
From: Lorenzo Lodi <l.lodi at ucl.ac.uk>
To: molpro-user at molpro.net
Subject: [molpro-user] Bader's atoms in molecule analysis with molpro?
Message-ID: <4FB671BF.6050806 at ucl.ac.uk>
Content-Type: text/plain; charset=ISO-8859-1

Hello,
is it at all possible to tell molpro to output the electron density
(such as the cubegen keyword in Gaussian) in order to do a AIM analysis?

Lorenzo


------------------------------

Message: 2
Date: Fri, 18 May 2012 20:26:14 +0200 (CEST)
From: Tatiana Korona <tania at tiger.chem.uw.edu.pl>
To: Lorenzo Lodi <l.lodi at ucl.ac.uk>
Cc: molpro-user at molpro.net
Subject: Re: [molpro-user] Bader's atoms in molecule analysis with
        molpro?
Message-ID: <Pine.LNX.4.64.1205182023480.24138 at tiger.chem.uw.edu.pl>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed

Hi,

You can save densities in the CUBE format (see
http://www.molpro.net/info/current/doc/manual/node464.html) and use the
resulting file in e.g. Gabedit to make the AIM analysis.

Best wishes,

Tatiana

On Fri, 18 May 2012, Lorenzo Lodi wrote:

> Hello,
> is it at all possible to tell molpro to output the electron density
> (such as the cubegen keyword in Gaussian) in order to do a AIM analysis?
>
> Lorenzo
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)


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