Subject: Summary "lanth. S.E. programs"

From: [email-masked] (JOUBERT laurent)
Date: Fri, 2 Feb 1996 11:56:52 +0100

A few days ago, I put this question on the CCL :

>Hi all,
>
>Does anybody know a semi-empirical program working with lanthanides and
>actinides ?

>Thanks in advance for your answers.

Here is the summary of all the answers I receveid.
I thank you all very much for your precious help.
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 Dear Laurent,
    If you get any information about semi-empirical codes for lanthanides
 or actinides please let me know.
   The only one I know is REX (relativistic extended Huchel) from Prof.
 Pyykko in Finland.
    Regards,
      John Waite
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Hi Laurent,

ZINDO developed by Mike Zerner (Florida Uni) and N. Roesch (TU Muenchen)
can deal with lanthanides. If you account EHMO as "semi-empirical", Pekka
Pyykko's REX is a very good one for actinides. This program is available
from [email-masked] or from the disk in the book "Methods in
Computational Chemistry", vol2, ed by Stephen Wilson.

Jian
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Hi Joubert,

When you say:

>
>Does anybody know a semi-empirical program working with lanthanides and
>actinides ?
>

if you need a rough idea of the orbitals, charges, or dipole moment you
could try Extended Huckel.  The Extended Huckel module of the CAChe
Worksystem by Oxford Molecular has parameters for all the elements.
Extended Huckel is not suitable for geometry optimization, or accurate
energies, however.  I would be very interested, if you hear about a
semiempirical program that gives decent geometries and energies for the
third row transition metals and/or the actinides and lanthanides.  The only
way to model these systems electronically that I am aware of are with
Effective Core Potentials using ab initio programs.  Good luck.

The email address I found in the CC List Archives for Michael Zerner (at
Florida) is:

zerner@uffsc

EC
---
Ernest Chamot
Consultant in Computational Chemistry Applications
Chamot Laboratories, Inc.
530 E. Hillside Rd.
Naperville, Illinois 60540
(708) 637-1559 (Voice & Fax)
[email-masked]
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(sorry, an answer in french. If anybody is interested, I will translate it.)

Cher M. JOUBERT,

Merci de votre lettre d'hier. Le programme REX est en
distribution libre. Si vous preferez la version PC (MS-DOS),
vous trouverez une diskette dans le livre Methods in Computational
Chemistry, Vol. 2, ed. S. Wilson, Wiley 1988. (Aussi bien la
version Fortran que les modules executables se trouvent la`.)

Si c'est plutot la version mainframe, qu'il vous faut, je vous
l'enverrais volontiers.

Je vous signale que c'est une methode bete et mechante, parmi
les approches les plus simples a la chimie quantique. D'autre
part elle est transparante et facile a interpreter.

A part de OP.CIT., est-ce que vous connaissez les parametres
pouri les actinides dans Pyykko-Laakkonen-Tatsumi, Inorg. Chem.
28 (1989) 1801? Pour Th - Np ce sont ces-la que je recommende.

Personellement je fait la plupart des travauz actuels au niveau
ab initio par des pseudopotentiels relativistes.

Quand aux pseudopotentiels, nous utilisons ceux des autres, voir
Pyykko-Li-Runeberg, J.Phys.Chem. 98 (1994) 4809, pour l'uranium.

Meme si REX (comme toutes les methodes EHT) est plutot mauvais pour
les distances de liaison, vous pourrez peut-etre limiter l'espace des
conformations. La question qui se pose est, s'il n'y a pas des
programmes de meca moleculaire pour cela.

Bien amicalement,
Pekka PYYKKO

I--------------------------------------------------------I
I  NEW COORDINATES:                                      I
I                                                        I
I  Postal address: Prof. Pekka Pyykko"                   I
I                  Department of Chemistry               I
I                  P.O.B. 55 (A.I. Virtasen aukio 1)     I
I              FIN-00014 University of Helsinki          I
I                  Finland                               I
I                                                        I
I  Telephone: 358-0-191 40171                            I
I  Secretary: 358-0-191 40170                            I
I  FAX:       358-0-191 40169                            I
I  E-mail:    [email-masked]                   I
I--------------------------------------------------------I
I Did you visit www.csc.fi/lul/rtam/  ?                  I
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Zerner's address is [email-masked].  As for modifications to ZINDO,
Zerner sold ZINDO II to Biosym, not to CAChe (who made his program known to
the world), and so we do not have the parameterizations that have been added.
I do not know if the (commercial) ZINDO II has lanthanides in it or not.
Certainly, they are not available in the CAChe version.

-Sam
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Laurent,

Try [email-masked] for Mike Zerner and [email-masked]
for Pekka Pyykko.

Good luck!
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Dear Joubert,

        Please, take a look at our paper entitled

        "Sparkle model for the calculation of lanthanide complexes"

which uses AM1 and appeared in Chem. Phys. Lett., 1994, 227, 349.

        Another paper which will be soon appearing in J.C.S., Faraday
Transactions shows how to calculate the ligand electronic spectra of
lanthanide complexes.
        If you have any doubts on how to implement our sparkle model,
please feel free to contact me.
        Sincerely yours,
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                         Laurent JOUBERT

          Ecole Nationale Superieure de Chimie de Paris
      Laboratoire d'electrochimie et de chimie analytique
                  11, rue Pierre et Marie Curie
                      75005 PARIS - FRANCE

                        Tel : 44-27-66-94
                        Fax : 44-27-67-50

                  E-Mail : [email-masked]
               Website : http://www.enscp.jussieu.fr
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