From picard@ext.jussieu.fr Fri Dec 19 04:41:18 1997 Received: from shiva.jussieu.fr for picard@ext.jussieu.fr by www.ccl.net (8.8.3/950822.1) id EAA14454; Fri, 19 Dec 1997 04:06:26 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.8/jtpda-5.2.9) with ESMTP id KAA07242 for ; Fri, 19 Dec 1997 10:06:11 +0100 (CET) Received: from [134.157.11.19] by idf.ext.jussieu.fr (8.8.5/jtpda-4.0) with SMTP; Fri, 19 Dec 1997 10:06:05 +0100 (MET) Date: Fri, 19 Dec 1997 10:06:05 +0100 (MET) X-Sender: picard@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: picard@ext.jussieu.fr (G.S. PICARD) Subject: Summary : Basis sets for Nb 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: renef@yorku.ca | > -------------------------------------------------------------------- > > > >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|| - [ ehlers@chem.vu.nl \|/ \|/ \|/ = >=========================================================================== -------------------------------------------------------------------------------- -------- 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: chem8@york.ac.uk * or > The National Hellenic Research Foundation,* john@john1.eie.gr > 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 >john@john.nrcps.ariadne-t.gr > 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/