Subject: CCL: Summary:Atoms In Molecules for transition metal complexes

From: Magnus Kessler <[email-masked]>
Date: Mon, 25 Nov 1996 11:37:13 +0100

Dear CCLers

Thank you to all who have helped me with their comments, suggestions and 
literature citations concerning Atoms In Molecules of Transition Metals.

Before I come to the summary, I must apologize for my statement, that the
AIM command in G94 cannot handle d functions -- of course it can as Douglas Fox
>from Gaussian Inc. and Pierre J.-L. Plourde from the Dalhousie University,
Halifax correctly stated. To my knowledge it just cannot handle f functions 
which may be present in basis sets for TM's.

The summary follows

Magnus Kessler

===============================================================================

SUMMARY:
The question was:

Dear CCLer's

I would like to do a bonding analysis with Bader's "atoms in molecules"
(AIM) concept on transition metal complexes. Two questions arise:

1. Which software is capable to do such an analysis. (According to the
   manual, AIM in G94 Rev. B3 cannot handle d-electrons; BTW the
   AIM functionality seems not to be implemented in G94 Rev. B3)

2. Has anyone made any experience with AIM analysis on transition
   metals?

Any information will be greatly appreciated

Thanks a lot in advance

Magnus Kessler

===============================================================================

>From Douglas J. Fox:

   The AIM implementation in G94 can handle s, p and d functions and this
is as documented in the User's Reference.  I would be curious what page
of the manual you found the comment that lead you to believe that d functions
could not be dealt with.

   The AIM functionality was not present in Rev. B.3 (...)
[but in newer versions, MK]

   I am not aware of much work with AIM and transition metals.  These
methods are numerically quite delicate but they are quite insensitive
to the nature of the underlying elements so if there were not numerical
problems I expect they will work quite well.

  Douglas J. Fox
  Director of Technical Support
  [email-masked]

===============================================================================

>From Pierre J.-L. Plourde:

        According to version 5.0 (Jan 95) of the G94 manual, G94's
implementation of AIM can handle s, p and d functions, but not f or
higher.  Having done AIM calculations on a couple of systems, I know it is
implemented in G94 Rev B.2, and I would assume it is as well in B.3,
though I may be wrong on that count.

        Pierre J.-L. Plourde
        Ph.D. student
        Theoretical and Computational Chemistry Centre
        Room 322B, Chemistry Building
        Department of Chemistry, Dalhousie University
        Halifax, Nova Scotia, Canada
        Tel: (902) 494-7021 Fax: (902) 494-1310 Email: [email-masked]

===============================================================================

>From Carles Bo:
 
 For the latest AIM program version ask Prof. Bader group. You can reach
them from  http://www.chemistry.mcmaster.ca/faculty/bader/

 I don't know if G94 can do AIM analysis, but you can produce
 an WFN file which is the input to Bader programs.

2. Has anyone made any experience with AIM analysis on transition
 metals?

   We have analyzed many molecules containing transition metals.
   If our experience can help you, don't doubt to contact me.

________________________________________________________________

   Dr. Carles Bo
   Dept. de Quimica
   Universitat Rovira i Virgili       Voice (34) (77) 55 95 69
   Pl. Imperial Tarraco, 1            FAX   (34) (77) 55 95 63
   43005 - Tarragona
   SPAIN
________________________________________________________________

===============================================================================

>From Jauoad El Bahraoui:

they are no problem to do it, you can do it with the AIMPAC program of
Bader and cols, this program it free of charge

Email:[email-masked]

                  |  Jaouad El-Bahraoui , Ph.D   |
                  | Instituto de Biotecnologma   |
                  |  GMDM, UNIV Granada          |
                  |    Granada 18071, Spain      |
                  |    Tel/Fax +34-58-243186     |
                  |    [email-masked]      |
                  |http ://dalila.ugr.es/~jaouad/|

===============================================================================

>From Fernando Martin:

I am a pHD student of professor Bader and it was brought to my attention
that you are having trouble doing an AIM assessment of transition metals.
You seem to be using the routines in g94. Unfortunaltely they seem to be
limited in what they can do and sometimes don't even work. I am also not
sure by what you mean as "bonding analysis". Do you want to find the
critical points, integrate for atomic properties, ...?. Let me know in
more detail what you are up to. The students that have circulated through
this lab have created routines that might be of help to you, these are
free of cost, all we need is an e-mail address to send them to. If you
are interested in the programs, let me know.
______________________________________________________________________________
Fernando Martin                           phone:   (905)525 9140 ext. 22502
Department of Chemistry, box 109.         fax:     (905)522 2509
McMASTER UNIVERSITY
Hamilton, Ontario, Canada. L8S 4M1        [email-masked]
______________________________________________________________________________

===============================================================================

>From Jan Hrusak:

You may have look to our recent paper in

J. Chem. Phys 100 (1996) 12253

Where we present the results for Bader Analysis for the Metal-Ethene
cations. Additional information might be provided by R. Hertwig in
TU Berlin. ([email-masked]

Regards
Jan Hrusak
 
        "Dr. Jan Hrusak" <[email-masked]>

===============================================================================

>From Ian Bytheway:

I would suggest that you get hold of either the AIMPAC suite of programs
>from Prof Bader ([email-masked]), or MORPHY from
Dr Paul Popelier ([email-masked]). I use MORPHY to locate critical points
in rho and del2rho, as well as to produce plots. The proaim part of AIMPAC
is useful for calculating integrated atomic charges, although I believe a
soon-to-be-released version of MORPHY will do this.

Using either of these packages requires a wfn file, which can be generated
>from a g94 run with output=psi specified, and a file name at the end of the
input (see the manual for specific details).

I've appended a list of papers of mine which you might find interesting
and relevant. Some deal with AIM analyses exclusively, while others have
AIM as only a small part of the overall study.

I hope this information is of some use, please feel free to contact me
again if you'd like more info!

  R.J. Gillespie, I. Bytheway, R.S. DeWitte, R.F.W. Bader "Trigonal
Bipyramidal and Related Molecules of Main Group Elements: An Investigation of
Apparent Exceptions to the VSEPR Model Through the Analysis of the Laplacian
of the Electron Density", Inorganic Chemistry, 1994, 33, 2115-2121.

  I. Bytheway, R.J. Gillespie, R.F.W. Bader, T.-H. Tang "Core
Polarizability and the Geometry of the Calcium Difluoride Molecule" Inorganic
Chemistry, 1995, 34, 2407-2414.

  I. Bytheway, M.B. Hall "Electronic Structures of Peroxonickel(II)
bis(isocyanide) Complexes" Inorganic Chemistry, 1995, 34, 3741-3746.

  Z. Lin, I. Bytheway "The Stereochemistry of Seven-coordinate
d0-Transition Metal and Main Group Molecules" Inorganic Chemistry,
1996, 35, 594-603.

  I. Bytheway, G.B. Bacskay, N.S. Hush "Quantum Chemical Study of the
Properties of Molecular Hydrogen Complexes of Osmium(II): A Comparison of
Density Functional and Conventional Ab Initio Methods" Journal of
Physical Chemistry, 1996, 100, 6023-6031.

  R.J. Gillespie, I. Bytheway, T-H. Tang, R.F.W. Bader, R.S. DeWitte
"Geometry of the Fluorides, Oxofluorides, Hydrides and Methanides of
Vanadium (V), Chromium (VI) and Molybdenum(VI): Understanding the
Structures of Some non-VSEPR Molecules in Terms of Core Distortion"
Inorganic Chemistry, 1996, 35 , 3954-3963.

 I. Bytheway, P.L.A. Popelier, R.J. Gillespie "Topological Studies of the
Charge Density of Some Group 2 Metallocenes, M(eta5-C5H5)2 (M = Mg or Ca)"
Canadian Journal of Chemistry,  1996, 74, 1059-1071.

Ian Bytheway <[email-masked]>

===============================================================================

>From Preston J. MacDougall:

   I did my Ph.D. with Richard Bader, and part of my research involved
transition metal complexes.  My thesis was not published, but I copies
available.  Some later work was published in Can. J. Chem., vol. 67,
p. 1842 (1989), and in Trans. Amer. Cryst. Assoc., vol. 26, p. 105 (1990)
(Many crystallographers get these Transactions).
   Others have performed AIM studies of transition metal complexes.
M. B. Hall, G. Frenking, M. Benard, C. Bo, are some who have published
interesting papers using AIM on a wide range of systems.  Richard Bader
has recently published some papers in Inorg. Chem. concerning transition-
metal complexes.
   About software, Professor Bader distributes the programs that run off
of .wfn files that all recent Gaussian versions output (since G92).
Including d functions (f functions are probably handled by the software
that Bader distributes).  I have forwarded your posting to his group,
they usually respond quickly.
   Good luck, and I'm sure you will find the analysis very helpful in
your studies!

Preston J. MacDougall
Assistant Professor
Department of Chemistry, Box X-101
Middle Tennessee State University
Murfreesboro, TN 37132

ph: (615)898-2741,  FAX: (615)898-5182
e-mail: [email-masked]
Homepage: http://www.mtsu.edu/~chem/

===============================================================================

>From Martin Kaupp:

Gernot Frenking's Gruppe in Marburg macht viel AIM mit Uebergangsmetall-Systemen
(Kontakt [email-masked]). Da bekommen Sie sicher
naehere Auskuenfte (u.a. wie man dies mit ECPs tut).

Ich selbst verwende eher die Elektronenlokalisierungsfunktion (ELF) fuer
aehnliche Zwecke (fuer Hgr. und Ueberg.elemente, mit und ohne ECPs).

------------------------------------------------------------------
| Dr. Martin Kaupp                                               |
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| email: [email-masked]                         |
------------------------------------------------------------------

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Thank you again to all who have answered.

Best wishes

========================================================================
Magnus Kessler                  [email-masked]
PhD Student
MPI fuer Kohlenforschung        Lembkestrasse 5
Strukturchemie                  D-45470 Muelheim / Germany
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