Subject: basis sets for Nb

From: [email-masked] (G.S. PICARD)
Date: Tue, 9 Dec 1997 10:31:42 +0100 (MET)

Dear Netters,

I actually perform calculations on Nb compounds using ECPs and their
corresponding optimized valence basis sets.
Therefore, I would like to use several large valence basis sets for Nb
(including polarization and diffuse functions).

Does anybody have any references on such basis sets ?

thank you for your help.

Gerard S. PICARD , Directeur de Recherche au C.N.R.S.,
LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE,
Unite de Recherche associee au C.N.R.S. no 216,
Equipe : "PROCESSUS INTERFACIAUX & REACTIVITE EN MILIEUX IONIQUES LIQUIDES"
11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE.
Tel : (33) 1.55.42.63.89.
Fax : (33) 1.44.27.67.50.
WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/

---

From: John Waite <[email-masked]>
Date: Tue, 9 Dec 1997 12:33:57 +0000 (GMT)

Hi Gerrard,

   Try the below:
  CONTRACTED GTO BASIS FOR Nb
            STATE:   6D

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

            EXPONENTS            CONTRACTION COEFFICIENTS

  S     S     9   1.0
        2.596691005103630D+06      5.358116800858631D-05
        3.923197781086183D+05      3.820844971788148D-04
        8.974980977489868D+04      2.217679232489908D-03
        2.559274259710869D+04      7.885484698343958D-03
        8.475461936399899D+03      3.272314568765415D-02
        3.132363613415850D+03      7.329863363453792D-02
        1.252706012755098D+03      2.421923437194168D-01
        5.314677476532034D+02      2.555472936082273D-01
        2.395647012780761D+02      5.128897331050493D-01

  S     S     3   1.0
        1.292359938977227D+02     -2.731573045052698D-01
        5.498477092545167D+01      6.155795692141395D-01
        1.949743450788932D+01      6.276786746406200D-01

  S     S     2   1.0
        7.577247986046905D+00      3.591191920557027D-01
        3.097600614864375D+00      6.730469618995687D-01

  S     S     2   1.0
        1.466514788328507D+00     -4.719582301894687D-01
        2.916763814515443D-01     -6.293315672661724D-01

  S     S     2   1.0
        8.978643784453145D-02      3.930698040067477D-01
        3.066469781932725D-02      6.538293069924649D-01

  P     P     8   1.0
        1.388505254682974D+04      3.450362436273742D-04
        3.292622810964910D+03      3.006090736978063D-03
        1.069127544272230D+03      1.643771929173906D-02
        4.074847231099110D+02      6.524332516168243D-02
        1.717410356584460D+02      1.876948661761543D-01
        7.716888813854490D+01      3.615831879236470D-01
        3.617402120636559D+01      3.846160243554936D-01
        1.715529346491350D+01      1.580090996267060D-01

  P     P     3   1.0
        8.004658890066210D+00      6.952938858469084D-01
        3.744749205598500D+00      2.144149245389234D-01
        1.553912258357026D+00      1.873942595381799D-01

  P     P     2   1.0
        6.797808290623076D-01      9.408905897208810D-01
        2.670164012927867D-01      7.541229978838121D-02

  D     D     5   1.0
        1.888236044576220D+02      1.728511885422323D-02
        5.553357277836770D+01      1.122134700802013D-01
        2.014537156643630D+01      3.371595115378190D-01
        7.786872712100237D+00      4.950979536340579D-01
        3.016509977875910D+00      2.814409523988776D-01

  D     D     2   1.0
        8.302472356168830D-01      6.144111756819535D-01
        2.146790698009120D-01      5.496697453380328D-01

  ENERG=  -0.3747659010507674D+04,  V.T.= -0.20157572D+01,
  P.E.=-.7437181504D+04,  K.E.=0.3689522494D+04,

Nb (18S13P7D)  SCF OPT   + 1F  MP2 OPT.                                         
                                                                                
0,6                                                                             
Nb   0.0   0.0   0.0                                                            
                                                                                
Nb 0                                                                            
S   1   1.0                                                                     
2.596691005103630D+06   1.0                                                     
S   1   1.0                                                                     
3.923197781086183D+05   1.0                                                     
S   1   1.0                                                                     
8.974980977489868D+04   1.0                                                     
S   1   1.0                                                                     
2.559274259710869D+04   1.0                                                     
S   1   1.0                                                                     
8.475461936399899D+03   1.0                                                     
S   1   1.0                                                                     
3.132363613415850D+03   1.0                                                     
S   1   1.0                                                                     
1.252706012755098D+03   1.0                                                     
S   1   1.0                                                                     
5.314677476532034D+02   1.0                                                     
S   1   1.0                                                                     
2.395647012780761D+02   1.0                                                     
S   1   1.0                                                                     
1.292359938977227D+02   1.0                                                     
S   1   1.0                                                                     
5.498477092545166D+01   1.0                                                     
S   1   1.0                                                                     
1.949743450788932D+01   1.0                                                     
S   1   1.0                                                                     
7.577247986046904D+00   1.0                                                     
S   1   1.0                                                                     
3.097600614864375D+00   1.0                                                     
S   1   1.0                                                                     
1.466514788328507D+00   1.0                                                     
S   1   1.0                                                                     
2.916763814515443D-01   1.0                                                     
S   1   1.0                                                                     
8.978643784453144D-02   1.0                                                     
S   1   1.0                                                                     
3.066469781932725D-02   1.0                                                     
P   1   1.0                                                                     
1.388505254682974D+04   1.0                                                     
P   1   1.0                                                                     
3.292622810964910D+03   1.0                                                     
P   1   1.0                                                                     
1.069127544272230D+03   1.0                                                     
P   1   1.0                                                                     
4.074847231099110D+02   1.0                                                     
P   1   1.0                                                                     
1.717410356584460D+02   1.0                                                     
P   1   1.0                                                                     
7.716888813854490D+01   1.0                                                     
P   1   1.0                                                                     
3.617402120636559D+01   1.0                                                     
P   1   1.0                                                                     
1.715529346491350D+01   1.0                                                     
P   1   1.0                                                                     
8.004658890066210D+00   1.0                                                     
P   1   1.0                                                                     
3.744749205598500D+00   1.0                                                     
P   1   1.0                                                                     
1.553912258357026D+00   1.0                                                     
P   1   1.0                                                                     
6.797808290623075D-01   1.0                                                     
P   1   1.0                                                                     
2.670164012927867D-01   1.0                                                     
D   1   1.0                                                                     
1.888236044576220D+02   1.0                                                     
D   1   1.0                                                                     
5.553357277836770D+01   1.0                                                     
D   1   1.0                                                                     
2.014537156643630D+01   1.0                                                     
D   1   1.0                                                                     
7.786872712100236D+00   1.0                                                     
D   1   1.0                                                                     
3.016509977875910D+00   1.0                                                     
D   1   1.0                                                                     
8.302472356168830D-01   1.0                                                     
D   1   1.0                                                                     
2.146790698009120D-01   1.0                                                     
F   1   1.0                                                                     
    5.190640946385990D-01   1.0
****                                                                            

 SCF TOTAL ENERGY = -3753.52062441463022
 DIPOLE MOMENTS:     0.00000000000000    0.00000000000000    0.00000000000000
 MP2 ENERGY = -3753.55672435023007

   Good Computing,   John

 Dr. John Waite,                            e-mail:  [email-masked] * or
 The National Hellenic Research Foundation,*         [email-masked]
 Organic and Pharaceutical Chemistry Institute,  phone: ++30-1-7229811-5 X 1-810
 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

On Tue, 9 Dec 1997, G.S. PICARD wrote:

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