Subject: Summary : overlap matrix with G94

From: [email-masked] (Laurent Joubert)
Date: Sat, 17 May 1997 11:45:37 +0200

Dear Netters,

Yesterday, I posted this message on the CCL :
" Does anybody know how to print the overlap matrix, core hamiltonian matrix
and bielectronic integrals files with Gaussian 94 ? "

I thank you very much all who replied.

Here are their answers :

----------------------------------------------------------------------------
Pr. Xavier Assfeld

Salut,

avec le mot clef IOP(3/33=6), G94 va imprimer les matrices
        - de recouvrement
        - d'energie cinetique
        - d'energie potentielle electrons-noyau
        - hamiltonien de coeur (somme des deux precedentes)

Malheureusement il n'y a pas d'option pour imprimer les matrices de
repulsion bi-electronique (tout du moins a ma connaissance), sans aller
traficoter dans le code directement. Il ne faut bien sur pas utiliser
le mot clef SCF=DIRECT ! (c'est trivial mais on peut toujours faire
une etourderie).

J'espere que ca repond a la question.

                                                ...Xav

PS : si vous apprenez comment imprimer les matrices coulombiennes et
d'echange sans modifier le code, faites m'en part. Merci.

Pr. Xavier Assfeld
Laboratoire de Chimie Theorique
Universite Henri Poincare, Nancy I
BP 239, 54506 Vandoeuvre-les-Nancy Cedex, France
T: (33) (0)3 83 91 21 49
F: (33) (0)3 83 91 25 30
M: [email-masked]
W: http://www.lctn.u-nancy.fr
----------------------------------------------------------------------------
Dr.Nguyen Nam Anh

Bonjour Joubert,

Pour sortir les matrices, il faudrait utiliser (IOp3,33=1-3).
Consultez le Programmer's Reference, a la fin, pour details.

Bonne chance

--
Nguyen Nam Anh   Quebec, Canada
E-mail: [email-masked]
WWW: http://promethium.chm.ulaval.ca/~anh/

----------------------------------------------------------------------------
Dr. Xavier Fradera i Llinas

Laurent,
Try adding these keywords:

       iop (3/33=1) noraff int=nodirect extralink=316

Good Luck.

     |-------------------------------------------|
     |                                           |
     |   Xavier Fradera i Llinas                 |
     |   Institut de Quimica Computacional       |
     |   Universitat de Girona                   |
     |                                           |
     |   E-mail:  [email-masked]            |
     |      WWW:  http://stark.udg.es/~xavier/   |
     |                                           |
     |-------------------------------------------|
----------------------------------------------------------------------------
Dr. Ahmed Bouferguene

Hi Laurent,

        I think you should try the option IOP(3/33=1). This works with
g-92. It allows one to get all one-eectron matrices.

                                                                Ahmed.
----------------------------------------------------------------------------
Dr. Richard Hall

Laurent,

The following input deck will do what you require - you just need to modify
the basis set and geometry for your own needs.  Be prepared for *lots* of
output!

-CUT--------------------------------------------------------------------
#p hf/sto-3g scf=conventional iop(3/33=2) extralinks=l316

test

0  1
H
H 1 1.0

-CUT--------------------------------------------------------------------

hope this helps
Richard.
--
------------------------------------------------------------------------
   Richard Hall
   Computational Chemistry Support      email:  [email-masked]
   Manchester Computing                   tel:  (0161) 275 7179
   University of Manchester
   Manchester, UK,  M13 9PL
------------------------------------------------------------------------
----------------------------------------------------------------------------
Mr.  Giovanni SCALMANI

Hi,

no problem for overlap and core hamiltonian: simply add iop(3/33=1)
to the route card.

More problems with the bielectronic integrals. When using direct-scf
you should add iop(5/33=8) to write out 2e-integrals but this is
level 8 (!) debug printing which means megabytes of output-file even
for small basis sets containing a lot of confusing (for me) informations!

I guess that there should be a more clear way to print out 2e-integrals
when using non-direct scf.

If someone tells you a clear way to have a look into 2e-integrals,
please tell me since I am interested too.

Best regards,
Giovanni

----------------------------------------------------------------------
     | SCALMANI Giovanni                 [email-masked]
 ^^^ | Ph.D. Student
 o o | Dipartimento di Chimica Fisica ed Elettrochimica
  |  | Universita' degli Studi di Milano
 \_/ | via C.Golgi, 19                          Phone: ++39-2-26603254
     | 20133 Milano (Italy)                     Fax  : ++39-2-70638129
----------------------------------------------------------------------