Subject: CCL: summary LANL2 refs

From: Nathalie Godbout <[email-masked]>
Date: Wed, 22 Oct 1997 11:40:58 -0500 (CDT)

Hello,

  Thanks to all of you who replied to my question
about the references for the LANL2 ECP found in
Gaussian 94. The consensus is that they are from
Hay and Wadt (references follow). I suppose that
the description given at PNL is what got me 
confused. Thanks again.

Nathalie
------------------------------------------------------

Dear Nathalie,
These PPs are (at least as usually claimed) from Hay, P.J and Wadt, W.R., 
JCP, 82 (1985) 270; 284; 299.
Have a look.
Yours
Sasha

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Hello Nathalie, How you been doing.
Take a look to
JCP 82, 270 (1985)
JCP 82, 284 (1985)
JCP 82, 299 (1985)
G94 manual point to these as references for the Los Alamos ECP
Corf
Cordially
Jorge
--------------------------------------------
Jorge M. Seminario
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
Tel: 803-777-9567
Fax: 803-777-9521
email: [email-masked]
-------------------------------------------- 

Hi !

Maybe you'll get lot of answers, but if not here's the paper:

LANL2DZ requests the small core Hay & Wadt ECP's (DZ double Zeta for 1 row 
elements, MB for 'minimal basis').

They were published in 1985:

P.Jeffrey Hay, Willard R. Wadt, J. Chem. Phys. 1985, 82, 270-xxx.

This is the 1st of three papers, the other 2 follow this one directly.

Hope this helps.

CR

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   Nathalie,

  As we note in the User's Reference they are numbers 183-185,

   JCP vol. 82 pp 270 (1985)
               pp 284 (1985)
               pp 299 (1985)

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

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

the references you are after follow

Hay and Wadt, JCP, 1985, 82:270
Wadt and Hay, JCP, 1985, 82:284
Hay and Wadt, JCP, 1985, 82:299

Alex MacKerell, Ph.D.
Associate Professor
School of Pharmacy
University of Maryland at Baltimore
20 North Pine Street
Baltimore, MD  21201
410-706-7442
410-706-0346 (fax)

[email-masked]
http://www.pharmacy.ab.umd.edu/~alex/

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

Hi Nathalie,

the ECP of the G94 LANL2DZ potential is described in a series of three 
paper by Hay and Wadt: 
  P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 270-283
  P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 284-298
  P.J Hay, W.R. Wadt; J. Chem. Phys. 82 (1985) 299-310 .
Only the last paper covers the LANL2DZ potential. The first describes the 
basic theory.

Best wishes
Timm

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

Timm Lankau                            phone  (+)40 4123 3686
Institut fuer Physikalische Chemie     fax    (+)40 4123 3452
Universitaet Hamburg                   e-mail [email-masked]
Bundesstr. 45
20146 Hamburg
Germany

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

Hi Nathalie,

LanL2DZ: D95 on first row,

     T.H. Dunning, Jr. and P.J. Hay, in Modern Theoretical Chemistry, Ed.
      H.F. Schaefer, III, Plenum: New York, 1976, 1-28.

         LosAlamos ECP plus DZ on Na-Bi

     P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 270 (1985)
     W.R. Wadt and P.J. Hay, J. Chem. Phys. 82, 284 (1985)
     P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985)

Best regards,

Thomas.
_________________________________________________________________________

Thomas Dargel            Institut fuer Organische Chemie, Sekr.C3
                         Technische Universitaet Berlin
                         Strasse des 17. Juni 135, D-10623 Berlin
                         Fon: +49 30 314 23122, Fax: +49 30 314 21102
                         e-mail: [email-masked]
_________________________________________________________________________

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

Hi, Nathalie !

The is a large number of freely available basis sets described with
numerous references in the EMSL library (Environmental and Molecular
Sciences Laboratory, part of the Pacific Northwest Laboratory, US). The
webpage is:

http://www.emsl.pnl.gov:2080/forms/basisform.html

It contains also information about the LANL2DZ basis set as follows:

>              Hay-Wadt LANL2DZ ECP Basis Sets                                  
>              -------------------------------                                  
>Elements     Contraction                   References                          
>H      :  (4s)       -> [2s]        T. H. Dunning Jr. and P. J. Hay, in Methods
>                                                                               
>Li - Ne:  (9s,4p)    -> [3s,2p]     of Electronic Structure, Theory, Vol. 2,   
>                                    H. F. Schaefer III, ed., Plenum Press (1977
>)                                                                              
>Na - Ar:  (3s,3p)    -> [2s,2p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.   
>K  - Ca:  (5s,5p)    -> [3s,3p]     82, 270 (1985).                            
>Sc - Cu:  (5s,5p,5d) -> [3s,3p,2d]  P. J. Hay and W. R. Wadt, J. Chem. Phys.   
>Zn     :  (3s,2p,5d) -> [2s,2p,2d]  82, 284 (1985).                            
>Ga - Kr:  (3s,3p)    -> [2s,2p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.   
>                                    82, 299 (1985).                            
>Rb - Sr:  (5s,5p)    -> [3s,3p]                                                
>Y  - Ag:  (5s,6p,5d) -> [3s,3p,2d]                                             
>Cd     :  (3s,3p,4d) -> [2s,2p,2d]                                             
>In - Xe:  (3s,3p)    -> [2s,2p]                                                
>**                                                                             
>This basis set family is a collection of all electron and ECP sets designed to 
>mimic the LANL2DZ family in Gaussian 9x.                                       

Hope this helps,  :-)ohannes.

PS: A few days ago I extracted manually the informations provided with
    the EMSL basis sets in a LaTeX file (containing 123 different
    basis sets !), because I was interested in basis sets with ECPs,
    too. Very thankless work which shouldn't be done twice! 
    So, if you are interested I can mail the LaTeX-or ps-file to you. 

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

Hi Natalie,

my Gaussian94 manual has the LANL2DZ basis sets listed on
page 26, in the chapter "basis sets". The three references that
are cited there are
P.J.Hay, W.R.Wadt, J.Chem.Phys.82,270(1985)
W.R.Wadt, P.J.Hay, ibid. p.284
P.J.Hay, W.R.Wadt, ibid., p.299

Best regards from Georg

--
==============================================================
Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
M.S. B268, Los Alamos National      E-mail:  [email-masked]
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet:    http://www.t12.lanl.gov/~schrecke/
==============================================================

-----------

Hello Nathalie,

in my reference manual to Gaussian94, the references are in:
for LANL2DZ, the base D95 (Dunning Jr., T.H. & Hay, P.J. in Modern Theoretical
Chemistry, Ed. H.F. Schaefer, III, Plenum, 1976, 1-28) and on Na-Bi, the Los
Alamos ECP Hay, P.J. & Wadt, W.R., J.Chem.Phys 270, 284, and 299 (1985) are 
used.

Greetings

Jirka Kozelka
Universite Rene Descartes
Paris

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| Nathalie Godbout                           |
| University of Illinois at Urbana-Champaign |
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