Subject: Looking for good "all-electrons" basis sets (Ca and Zr)

From: [email-masked] (Laurent Joubert)
Date: Tue, 6 May 1997 10:24:22 +0200

Dear Netters,

I'm actually looking for "all-electrons" basis sets (better than STO-3G !)
for the atoms Ca and Zr.

Thanks in advance.

Laurent Joubert

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*  Laurent JOUBERT (PhD student)                       *
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*  Ecole Nationale Superieure de Chimie de Paris       *
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From: <[email-masked]>
Date: Tue, 6 May 1997 10:24:27 -0400 (EDT)

For Ca: see Pettersson and Siegbahn, Chemical Physics, 82
(1983) 355.

=================================================================
Dr. Buyong Ma             [email-masked]
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602 USA            Voice (706) 542-2044
=================================================================

On Tue, 6 May 1997, Laurent Joubert wrote:

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From: John Waite <[email-masked]>
Date: Tue, 6 May 1997 20:43:54 +0100 (BST)

Try the below bases:
  CONTRACTED GTO BASIS FOR Ca
            STATE:   1S

      J.WAITE,
      THE NATIONAL HELLENIC RESEARCH FOUNDATION,
         ORGANIC CHEMISTRY INSTITUTE,
            VAS. KONSTANTINOU 48,
               ATHENS 116-35,
                  GREECE

    SCF OPTIMISED

            EXPONENTS            CONTRACTION COEFFICIENTS

        S     9   1.0
        3.397307381409616D+05      1.075546934217709D-04
        5.089488380029188D+04      8.337775409597456D-04
        1.158509950101352D+04      4.367199412989600D-03
        3.281609379956390D+03      1.800566033117016D-02
        1.068692471146671D+03      6.209707637522766D-02
        3.844593276419919D+02      1.710473512456315D-01
        1.491283856925592D+02      3.472568943508807D-01
        6.151590402656595D+01      3.840860368566705D-01
        2.656056432802532D+01      1.604991815536684D-01

        S     2   1.0
        9.316281947956541D+00      3.945780475230828D-01
        3.837729749425772D+00      6.384180965642398D-01

        S     2   1.0
        1.022299706138474D+00      4.290327095856378D-01
        4.202187518064820D-01      6.051022099402708D-01

        S     1   1.0
        4.434341262667522D-02     -1.000000000000000D+00

        P     8   1.0
        2.766926488866536D+03      3.879098125370103D-04
        6.558542309544509D+02      3.351830521697240D-03
        2.121991252320799D+02      1.791599055031762D-02
        8.024076473609608D+01      6.870926698396888D-02
        3.338917954581414D+01      1.893035161271595D-01
        1.466780273656772D+01      3.522510123517987D-01
        6.659117891605640D+00      3.875933496157682D-01
        3.074566560994426D+00      1.724138501888948D-01

        P     3   1.0
        1.325180298075105D+00      4.964695369862341D-01
        5.602792406696313D-01      4.224894152806844D-01
        2.242846310542125D-01      1.905994850558602D-01

   MP2 OPTIMISED

        D     1   1.0
    7.602038315511520D-02   1.0 

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

  CONTRACTED GTO BASIS FOR Zr
            STATE:   5F

      J.WAITE,
      THE NATIONAL HELLENIC RESEARCH FOUNDATION,
         ORGANIC CHEMISTRY INSTITUTE,
            VAS. KONSTANTINOU 48,
               ATHENS 116-35,
                  GREECE

    SCF OPTIMISED

            EXPONENTS            CONTRACTION COEFFICIENTS

        S     9   1.0
        2.486573181843873D+06      5.287880482325203D-05
        3.688028951464521D+05      3.972377441079611D-04
        8.365989713397903D+04      2.224541816378750D-03
        2.378777707543828D+04      8.424589040006151D-03
        7.751039705647294D+03      3.365684950664571D-02
        2.784569521103022D+03      8.649241715095159D-02
        1.094721257403145D+03      2.468349466741692D-01
        4.655241751421860D+02      2.958701207484140D-01
        2.075218288793711D+02      4.570859595172356D-01

        S     3   1.0
        8.537983711232660D+01      2.173125014664076D+00
        9.518074011555653D+01     -2.008840045233817D+00
        2.391648071232482D+01      8.021983870583334D-01

        S     2   1.0
        5.161206888047965D+00      5.183762125701647D-01
        3.001554914489136D+00      4.951287363277170D-01

        S     2   1.0
        8.658102214545685D-01      5.218291753691155D-01
        3.549535773084693D-01      5.135759459066868D-01

        S     2   1.0
        7.575145375597150D-02      4.154354024049967D-01
        2.867337835403934D-02      6.244143438586058D-01

        P     7   1.0
        1.067977823804192D+04      5.331486607832325D-04
        2.537932133325427D+03      4.592843765465807D-03
        8.259313417488809D+02      2.452680297416170D-02
        3.165056529398030D+02      9.259284612141781D-02
        1.346713145477666D+02      2.443068522652222D-01
        6.125525292891226D+01      4.158511813960783D-01
        2.908566075814123D+01      3.692270326841297D-01

        P     3   1.0
        1.388963071345811D+01     -1.857763165481554D-01
        6.550032882474525D+00     -5.292949662390513D-01
        3.120900035779753D+00     -3.586454659067721D-01

        P     3   1.0
        1.311524870558885D+00     -3.431542628804351D-01
        5.728324473390884D-01     -5.586966721200058D-01
        2.275540275937311D-01     -1.921155692892563D-01

        D     5   1.0
        1.780973194461847D+02      1.655049056403397D-02
        5.233055433092361D+01      1.070673283695154D-01
        1.894870690377078D+01      3.263821183092809D-01
        7.296428762559821D+00      4.919377003984310D-01
        2.792308602127212D+00      3.040363239140685D-01

        D     2   1.0
        7.285743236599017D-01      5.219605117128163D-01
        1.807892333525192D-01      6.481655696633243D-01

   MP2 OPTIMISED

        F     1   1.0
    3.935428089604293D-01   1.0

    Good luck,

       John

 Dr. John Waite,                            e-mail:  [email-masked] * or
 The National Hellenic Research Foundation,*
 Organic and Pharaceutical Institute,       phone: ++30-1-7238958 (direct)
 Vas. Konstantinou 48,                      phone: ++30-1-7247913(secrtry. Mary)
 Athens 116-35,                             fax:   ++30-1-7247913
 Greece
                                       or
 NCRS "Democritos",                         phone: ++30-1-6513112-5 X219 *
 c/o Dr. G.Kordas,                          e-mail [email-masked] 
 Material Science Institute,
 Aghia Paraskevi,
 Attikis,
 Athens 153-10,
 Greece