Subject: Summary : Basis sets for Nb

From: [email-masked] (G.S. PICARD)
Date: Fri, 19 Dec 1997 10:06:05 +0100 (MET)

Dear Netters,

Last week,  I put this question on the ccl :

"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 ?"

I thank very much all who replied.

Here are their answers :

--------------------------------------------------------------------------------
--------
 Rene Fournier
--------------------------------------------------------------------------------
--------

>Bonjour Mr. Picard:
>
>   J'ai fait plusieurs calculs DFT pour des agregats et composes de
>niobium utilisant une base et un potentiel develope par Leif Goodwin
>et Dennis Salahub:
>
>L. Goodwin, D. R. Salahub, Phys. Rev. A 47, R774 (1993)
>
>
>   Exemples d'utilisation:
>
>A. M. James et al., J. Chem. Phys. 99, 8504 (1993)
>H. Kietzmann et al., Phys. Rev. Lett. 77, 4528 (1996)
>D. S. Yang et al., J. Chem. Phys. 105, 10663 (1996)
>
>
>Voici la base pour les 5 electrons de valence + la couche 4p6,
>avec mes [ commentaires pour expliquer le format ];
>c'est une base de gaussiennes cartesiennes.  Je serais
>inquiet d'utiliser cette base avec un potentiel modele
>autre que celui ci-dessous.
>
>
>-- Rene Fournier.
> --------------------------------------------------------------------
> | Rene Fournier                  | Bureau/Office  303 Petrie       |
> | Chemistry,  York University    |      (416) 736 2100 Ext. 30687  |
> | 4700 Keele Street, North York  | FAX: (416) 736-5936             |
> | Ontario, CANADA   M3J 1P3      | e-mail: [email-masked]          |
> --------------------------------------------------------------------
>
>
>
>O-NIOBIUM (41111/4111/411)
>    5    4    3   [5 contractions s, 4 contractions p, et 3 d]
>    4      [ 4 primitives dans la premiere contraction s]
>   [ exposant               coefficient ]
>     2615.79870000          0.0019990
>      408.23340000          0.0119320
>       33.38537700         -0.0659366
>        4.54139420          0.1971462
>    1
>        0.94408822          1.0000000
>    1
>        0.53470682          1.0000000
>    1
>        0.07708391          1.0000000
>    1
>        0.02786434          1.0000000
>    4  [ 4 primitives dans la premiere contraction p]
>      329.39912000         -0.0192544
>       71.83246300         -0.0939316
>        8.06925540          0.2911039
>        3.21012160          0.2404048
>    1
>        1.42764620          1.0000000
>    1
>        0.60853216          1.0000000
>    1
>        0.24665191          1.0000000
>    4   [ 4 primitives dans la premiere contraction d]
>      108.75369000          0.0066484
>       29.54730000          0.0464749
>        9.70879450          0.1299628
>        1.01027950         -0.4285245
>    1
>        0.29544709          1.0000000
>    1
>        0.07585995          1.0000000
>
>
>
>
>
>Potentiel modele ("ECP"):
>
>P-NIOBIUM (5:8,6,4)
>    5
> [5 gaussiennes, exposant et coefficient, qui fittent le potentiel de coeur]
>    11432.7353516          -3.8464179
>      163.6031952         -12.6114368
>       23.9839649          -4.1733842
>        3.4065976          -8.8208113
>        0.7230663          -0.5479497
>
>    4    2    1   [ Coeur = 4 couches s, 2 couches p et 1 couche d ]
>[ exposants des fonctions qui fittent les orbitales de coeur; 8s, 6p et 4d]
>[ ces fonctions sont utilisees pour definir un projecteur qui force
>  les orbitales de valences a etre orthogonales au coeur ]
>    8
>        0.7055613
>        2.4835668
>        8.7421227
>       30.7721596
>      108.3175964
>      381.2765503
>     1342.0885010
>     4724.1342773
>    6
>        3.4944167
>       10.3892775
>       30.8884354
>       91.8346329
>      273.0342407
>      811.7601318
>    4
>        2.9006348
>        9.1250257
>       28.7061634
>       90.3059158
>
>[ pour chaque orbitale de coeur, energie orbitale en eV suivi
>  des coefficients qui fittent l'orbitale ]
>1S   -687.6481933594
>        0.0021958379
>       -0.0056787361
>        0.0106063802
>       -0.0200322252
>        0.2100952119
>        0.5823918581
>        0.2563881278
>        0.1113296375
>
>2S    -96.2693176269
>       -0.0031406914
>        0.0146399578
>       -0.1436593533
>       -0.9372795224
>       -0.0159088895
>        0.3303670883
>        0.0876275226
>        0.0412960574
>
>3S    -16.0218811035
>       -0.0884875804
>        0.7976257205
>        0.5887683034
>       -0.8583068848
>        0.0096695926
>        0.1389610022
>        0.0413989983
>        0.0165559538
>
>4S     -2.1195750005
>       -1.3663197756
>        0.6280844212
>        0.4871858060
>       -0.4383169115
>        0.0186886638
>        0.0513627753
>        0.0191987436
>        0.0061709834
>
>2P    -86.2929382324
>       -0.0009941711
>        0.0579494610
>        0.4849461019
>        0.4679884911
>        0.1347244978
>        0.0417589657
>
>3P    -12.7162008285
>       -0.5805854797
>       -0.5781918168
>        0.2023151219
>        0.2313517481
>        0.0615660623
>        0.0183516573
>
>3D     -7.2071495056
>        0.3413763940
>        0.5759788156
>        0.2772544324
>        0.0603696071
>
>
>
>
>Fonctions pour fitter la densite et l'echange-correlation.
>Exposants seulement (pas de contraction).  Dans les deux cas
>il y a:
>* 4 fonctions s
>* 5 couches de 10 fonctions (une s, trois p, et six d) ayant meme
>  exposant
>
>A-NIOBIUM (4,5;4,5)
> [ pour la densite ]
>    4
>      810.0000000000
>      200.0000000000
>       21.0000000000
>        0.0500000000
>    5
>       60.0000000000
>        9.0000000000
>        2.0000000000
>        0.6000000000
>        0.1500000000
> [ pour l'XC ]
>    4
>      270.6666666666
>       66.6666666666
>        7.0000000000
>        0.0166666666
>    5
>       20.0000000000
>        3.0000000000
>        0.6666666666
>        0.2000000000
>        0.0500000000
>

--------------------------------------------------------------------------------
--------
Andreas Ehlers
--------------------------------------------------------------------------------
--------

>Dear Mr. Picard,
>
>some time ago we developed a set of polarization functions for the
>combination with the hay and Wadt ECP's. They are published at :
>
>A. Ehlers, G. Frenking et. al. Chem Phys Lett. 208, 111, (1993).
>
>I wouldn't call them really large basis seta, but i hope it helps you a
>bit.
>
>Success
>
>A. Ehlers
>
>===========================================================================
>=                   - Andreas Ehlers                                      =
>=                   - http://www.chem.vu.nl/Staf/ehlers/index.html        =
>=      (__) ____    - Afdeling Theoretische Chemie, Faculteit Scheikunde  =
>=      (oo)/    \/~`- Vrije Universiteit Amsterdam                        =
>=  U   (__)_____||  - De Boelelaan 1083, 1081 HV Amsterdam    U   U   U   =
>= \|/     ||   W||  - [ [email-masked]                    \|/ \|/ \|/  =
>===========================================================================

--------------------------------------------------------------------------------
--------
John Waite
--------------------------------------------------------------------------------
--------
>   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

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/