From ccl@www.ccl.net Mon Feb 17 08:23:46 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id HAA14902; Mon, 17 Feb 1997 07:56:35 -0500 (EST) Received: from party.fe.msk.ru for chemist@party.fe.msk.ru by bedrock.ccl.net (8.8.3/950822.1) id HAA13851; Mon, 17 Feb 1997 07:56:25 -0500 (EST) Received: (from chemist@localhost) by party.fe.msk.ru (8.6.12/8.6.12) id PAA23750 for chemistry@ccl.net; Mon, 17 Feb 1997 15:04:27 +0300 To: chemistry@ccl.net Message-ID: Organization: Institute for Commercial Engineering From: "Chemist" Date: Mon, 17 Feb 1997 15:04:27 +0300 (MSK) X-Mailer: Mail/@ [v2.41 BSDI] Subject: Rare earth (lanthanide) metals Lines: 140 RARE EARTH (LANTHANIDE) METALS AND ALLOYING MATERIALS ================================================================== Dear sirs! We offer for your attention an offer on deliveries of Lanthanide metals and alloying materials from Kyrgyzstan. Additional information and contact addresses are available on WWW: http://www.fe.msk.ru/infomarket/remetals/remetals.html Kyrgyzstan - is one of the largest raw sources of Lanthanide materials. Kyrgyzstan is listed in CIA WORLD FACT BOOK 1996 is a state with the best trade and investment climate, among the countries of the former USSR. In the days of the USSR a wide assortment of Lanthanide materials was produced, which were applied in radioelectronics, air and space industry and a other industries. Today`s scientific- and industrial potential of Kyrgyzstan large natural resources allows the production of high- quality Lanthanide materials, including isotope OSMIUM-187. New Zealand - Cyprus - Kyrgyzstan financial-industrial group consisting of PROK BANK LIMITED, PROK ENTERPRISES LIMITED, CONICLA CONSTRUCTION LIMITED engineering company, CONICLA INVEST LIMITED with engagement of AKB "TOKOBANK" (Moscow, Russia) on the basis of the experience of PROK GROUP, has developed a complex program "LANTAN" for the development and marketing of Lanthanide materials in Kyrgyzstan. This Program enjoys the support of the state authorities of Kyrgyzstan. The Program includes execution and realization of Lanthanide materials with the purpose of ensuring stable deliveries to the consumers of this production, and also partial reconstruction in conformity with demands of the customers. Flexible financial arrangements are available for the convenience of buyers, providing solid guarantees of stable supplies of Lanthanide materials. The delivery is arranged by railway, air and seatransport to any destination in the world. The undergoing reconstruction, performed within the framework of this complex Program at Kyrgyzstan works will allow in the nearest future to diversify the production range of commodities. We specially point out that any concrete requests are welcomed. At present the following products are available for immediate supplies: Lanthanide metals and alloying materials ============================================================ No Name Formula Purity [%] Quantity [kg] ------------------------------------------------------------- 1 Lanthanum La2O3 99,996 684 trioxyde 99,990 5.898,0 99,900 244,0 ------------------------------------------------------------- 2 Cerium CeO2 99,996 20.945,0 dioxyde 99,980 12.320,0 99,900 3.874,0 ------------------------------------------------------------- 3 Neodymium Nd2O3 99,950 334,5 dioxyde 99,900 1.098,5 96 - 98 721,5 ------------------------------------------------------------- 4 Gadolinium Gd2O3 99,950 936,9 trioxyd 99,900 4.808,0 ------------------------------------------------------------- 99,500 1.004,0 5 Holmium Ho2O3 99,990 1.104,0 trioxyde 99,950 1.057,0 99,900 2.537,0 99,500 2.825,0 ------------------------------------------------------------- 6 Erbium Er2O3 99,950 144,0 trioxyde 99,900 339,0 ------------------------------------------------------------- 7 Thulium Tm2O3 99,990 133,3 trioxyde 99,950 129,4 99,500 95,0 ------------------------------------------------------------- 8 Ytterbium Yb2O3 99,990 33,0 trioxyde 99,950 2.493,2 99,900 96,0 99,500 529,0 ------------------------------------------------------------- 9 Lutetium Lu2O3 99,990 9,0 99,950 200,0 99,900 5,0 99,500 35,5 ------------------------------------------------------------- 10 Yttrium Y2O3 99,990 67,0 trioxyd 99,950 4857,6 ------------------------------------------------------------- 11 Neodymium Nd 98,000 95,2 metal ------------------------------------------------------------- 12 Dysprosium Dy 99,900 97,30 metal 99,000 3.387,00 ------------------------------------------------------------- 13 Lutetium Lu 99,900 21,78 metal 99,500 6,73 ------------------------------------------------------------- 14 Alloy Mg-Y Y 25% 142,00 Mg / Y ------------------------------------------------------------- 15 Alloy Mg-Gd Gd 25-32% 750,00 Mg / Gd ------------------------------------------------------------- 16 Alloy Mg-Dy Dy 34-42% 480,00 Mg / Dy ------------------------------------------------------------- 17 Alloy Mg-Nd Nd 20% 600,00 Mg / Nd ------------------------------------------------------------- The primary laboratory analysis is represented by a factory- manufacturer. The trial parties of materials can be presented under the request of the Buyer. Our contact details as follows: =============================== E-Mail: marlen@fe.msk.ru Address: New Zealand fax (64-9) 377-2821. Cyprus fax +357 (5) 322-729 Russia fax +7 (095) 132-0371, 978-0837, 436-0234 From ccl@www.ccl.net Mon Feb 17 11:30:15 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA16143; Mon, 17 Feb 1997 10:57:46 -0500 (EST) Received: from cit.enscm.fr for gabriele@palladium.enscm.fr by bedrock.ccl.net (8.8.3/950822.1) id KAA18315; Mon, 17 Feb 1997 10:57:41 -0500 (EST) Received: from palladium.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA12646; Mon, 17 Feb 1997 16:54:39 +0100 Received: from palladium (localhost [127.0.0.1]) by palladium.enscm.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA12622 for ; Mon, 17 Feb 1997 17:03:45 +0100 Sender: gabriele@palladium.enscm.fr Message-Id: <33088161.446B@palladium.enscm.fr> Date: Mon, 17 Feb 1997 17:03:45 +0100 From: Gabriele VALERIO Organization: Ecole Nationale Superieure de Chimie de Montpellier X-Mailer: Mozilla 3.0Gold (X11; I; IRIX64 6.2 IP21) Mime-Version: 1.0 To: chemistry@ccl.net Subject: summary: Palladium basis set Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL members, a few days ago I posted the following message: > I am looking for an extended gaussian basis set for Pd. Any hint? I > already checked the EMSL GAUSSIAN BASIS SET repository, but > unfortunately with no success. Here is a summary of the replies I got. Thanks to Valentin P. Ananikov, John Waite, Kai-hua Xiang, Nathalie Godbout, and Mariusz Klobukowski. **1*************************** From: "Ananikov V.P" Dear Gabriele, You may look to the MOLPRO homepage : http://tcpc.bham.ac.uk/molpro/ and search MOLPRO basis set library: http://tcpc.bham.ac.uk/molpro/basisform.html I am also interesting in extended basis sets for Pd and Pt, please send me the useful information obtained or prepare a summary to CCL. best wishes, Valentin. **2************************* From: John Waite Hi Gabriele, Where is the EMSL Gaussian Basis Set Repository, from where can I get information about it - finding and submitting basis sets? Below is an optimized Pd triple zeta set: Pd (18S13P7D) SCF OPT + 1F MP2 OPT. SINGLET S S 1 1.0 8.621460384597691D+06 1.0 S 1 1.0 1.309884464679060D+06 1.0 S 1 1.0 3.040148132150895D+05 1.0 S 1 1.0 8.809818319986472D+04 1.0 S 1 1.0 2.943026930706009D+04 1.0 S 1 1.0 1.088990150399932D+04 1.0 S 1 1.0 4.351264179972321D+03 1.0 S 1 1.0 1.848376963019725D+03 1.0 S 1 1.0 8.203798914957901D+02 1.0 S 1 1.0 3.851217378511015D+02 1.0 S 1 1.0 1.899873385156761D+02 1.0 S 1 1.0 7.951988924568433D+01 1.0 S 1 1.0 3.892553407046360D+01 1.0 S 1 1.0 1.939244230000000D+01 1.0 S 1 1.0 7.725099799999997D+00 1.0 S 1 1.0 4.677798499760055D+00 1.0 S 1 1.0 1.226530374757458D+00 1.0 S 1 1.0 5.246318707764111D-01 1.0 P 1 1.0 1.908505359495027D+04 1.0 P 1 1.0 4.521563997749495D+03 1.0 P 1 1.0 1.466855809009791D+03 1.0 P 1 1.0 5.589906820047312D+02 1.0 P 1 1.0 2.357194170000000D+02 1.0 P 1 1.0 1.061586260000000D+02 1.0 P 1 1.0 4.997684662304399D+01 1.0 P 1 1.0 2.396134399999999D+01 1.0 P 1 1.0 1.130140800000000D+01 1.0 P 1 1.0 5.407817494846679D+00 1.0 P 1 1.0 2.320187413910158D+00 1.0 P 1 1.0 1.016362748810741D+00 1.0 P 1 1.0 3.936718366948669D-01 1.0 D 1 1.0 2.127518451218833D+02 1.0 D 1 1.0 6.234838154727529D+01 1.0 D 1 1.0 2.244739693888320D+01 1.0 D 1 1.0 8.544904320686590D+00 1.0 D 1 1.0 3.125323179255520D+00 1.0 D 1 1.0 1.060813992479790D+00 1.0 D 1 1.0 2.855955909260930D-01 1.0 F 1 1.0 1.071167344384120D+00 1.0 Best wishes, John **3*********************** From: Kai-hua Xiang Is ECP basis sets useful for you? Please try "SBKJC VDZ ECP". Best Regards! **4*********************** From: Nathalie Godbout Bonjour Gabriele, Il existe une base de type DZVP pour le palladium dans la banque de donnee EMSL. Je ne sais pas si elle te sera utile puisque je ne sais pas a quel niveau de theorie tu comptes faire le calcul. Celle dont je te parle a ete optimisee dans le formalisme de la theorie de la fonctionnelle de la densite au niveau LSD (Local Spin Density). Bien qu'elle soit de type DZVP, tu pourrais la decontracter pour tes besoins et en faire une TZVP, QZVP etc. N'hesite pas a me contacter a nouveau si tu as d'autres questions. Nathalie Godbout **5*********************** From: Mariusz Klobukowski Reference: S. Huzinaga, M. Klobukowski, Chem Phys Lett 212 (1993) 260 - 264 "Well-tempered Gaussian basis sets for the calculation of matrix Hartree-Fock wavefunctions" PD 1S (25S,20P,17D ; 27 ZETAS) WT FORMULA 6 Total energy Potential energy Kinetic energy 2-electron energy -4937.920897 -9875.843750 4937.922850 1895.362200 Virial (Pot/Kin) -1.999999605 Orbital symmetry 1s 2s 3s Energy -873.31575 -127.96640 -24.208948 Exponent 1: 1s 0.13062629E+09 0.43399291E-06 -0.13949388E-06 -0.60175397E-07 2: 1s 27498757. 0.23082352E-05 -0.74168213E-06 -0.31977630E-06 3: 1s 6605763.6 0.12955651E-04 -0.41646503E-05 -0.17967941E-05 4: 1s 1794880.2 0.59940673E-04 -0.19261900E-04 -0.83044012E-05 5: 1s 546036.04 0.24257643E-03 -0.78013789E-04 -0.33663388E-04 6: 1s 183890.14 0.86389850E-03 -0.27792366E-03 -0.11982500E-03 7: 1s 67732.003 0.27564314E-02 -0.88939040E-03 -0.38401422E-03 8: 1s 26948.965 0.79789472E-02 -0.25865005E-02 -0.11160715E-02 9: 1s 11441.836 0.21153222E-01 -0.69485528E-02 -0.30084067E-02 10: 1s 5124.1663 0.51306476E-01 -0.17277400E-01 -0.74918729E-02 11: 1s 2395.1302 0.11199370 -0.39817812E-01 -0.17436644E-01 12: 1s 1157.6121 0.21015796 -0.82688583E-01 -0.36628119E-01 13: 1s 573.94929 0.30822085 -0.14764484 -0.67581532E-01 14: 1s 290.00944 0.29122984 -0.19108460 -0.91507997E-01 15: 1s 148.55907 0.12723210 -0.88046748E-01 -0.46938033E-01 16: 1s 76.835850 0.14107354E-01 0.27789179 0.17940377 17: 1s 40.001056 0.10826853E-02 0.56377076 0.49460923 18: 1s 20.914449 -0.48323655E-03 0.30924718 0.35383547 19: 1s 10.964768 0.30072810E-03 0.40811351E-01 -0.41018248 20: 1s 5.7578601 -0.27688622E-03 0.29095595E-02 -0.75226855 21: 1s 3.0263932 0.17893902E-03 -0.66840331E-03 -0.21745919 22: 1s 1.5914853 -0.11026157E-03 0.31531488E-03 -0.16470146E-01 23: 1s 0.83711076 0.63909154E-04 -0.29701958E-03 0.44928900E-05 24: 1s 0.44035951 -0.26853460E-04 0.10016186E-03 -0.13196845E-02 25: 1s 0.23165830 0.64953464E-05 -0.27628142E-04 0.18449617E-03 Orbital symmetry 4s Energy -3.5871889 Exponent 1: 1s 0.13062629E+09 0.24699522E-07 2: 1s 27498757. 0.13126951E-06 3: 1s 6605763.6 0.73749207E-06 4: 1s 1794880.2 0.34090459E-05 5: 1s 546036.04 0.13816976E-04 6: 1s 183890.14 0.49192351E-04 7: 1s 67732.003 0.15762412E-03 8: 1s 26948.965 0.45830247E-03 9: 1s 11441.836 0.12353490E-02 10: 1s 5124.1663 0.30798065E-02 11: 1s 2395.1302 0.71745644E-02 12: 1s 1157.6121 0.15122848E-01 13: 1s 573.94929 0.28037472E-01 14: 1s 290.00944 0.38392648E-01 15: 1s 148.55907 0.20015108E-01 16: 1s 76.835850 -0.79443245E-01 17: 1s 40.001056 -0.23461035 18: 1s 20.914449 -0.17890777 19: 1s 10.964768 0.24517423 20: 1s 5.7578601 0.74536031 21: 1s 3.0263932 0.20158440 22: 1s 1.5914853 -0.61047809 23: 1s 0.83711076 -0.60494533 24: 1s 0.44035951 -0.18889412 25: 1s 0.23165830 -0.20061858E-01 Orbital symmetry 2p 3p 4p Energy -118.53093 -20.374129 -2.3299733 Exponent 1: 2p 183890.14 0.45164213E-05 0.20293574E-05 -0.78683602E-06 2: 2p 67732.003 0.17060077E-04 0.75432193E-05 -0.28952988E-05 3: 2p 26948.965 0.86748624E-04 0.39034043E-04 -0.15143090E-04 4: 2p 11441.836 0.35071994E-03 0.15585339E-03 -0.59966559E-04 5: 2p 5124.1663 0.13379482E-02 0.60272953E-03 -0.23363714E-03 6: 2p 2395.1302 0.46270202E-02 0.20752007E-02 -0.80050262E-03 7: 2p 1157.6121 0.14809625E-01 0.67570579E-02 -0.26234160E-02 8: 2p 573.94929 0.42853995E-01 0.19785618E-01 -0.76759157E-02 9: 2p 290.00944 0.10931455 0.52473102E-01 -0.20553695E-01 10: 2p 148.55907 0.22654259 0.11348797 -0.44691481E-01 11: 2p 76.835850 0.34413901 0.18497960 -0.74204102E-01 12: 2p 40.001056 0.30545852 0.14316773 -0.54634744E-01 13: 2p 20.914449 0.11767075 -0.13108042 0.73669045E-01 14: 2p 10.964768 0.14134291E-01 -0.46591587 0.25939695 15: 2p 5.7578601 0.80583511E-03 -0.42724392 0.27089351 16: 2p 3.0263932 -0.27978605E-04 -0.11227888 -0.14381109 17: 2p 1.5914853 -0.43277032E-04 -0.10856630E-01 -0.46767569 18: 2p 0.83711076 -0.30738973E-04 0.21058205E-03 -0.40990441 19: 2p 0.44035951 -0.48976264E-05 -0.83615122E-03 -0.15886298 20: 2p 0.23165830 -0.50003329E-05 0.81206862E-04 -0.35444587E-01 Orbital symmetry 3d 4d Energy -13.363283 -0.33590912 Exponent 1: 3d 2395.1302 0.10914032E-03 0.32840930E-04 2: 3d 1157.6121 0.30392375E-03 0.89872075E-04 3: 3d 573.94929 0.15989174E-02 0.48235654E-03 4: 3d 290.00944 0.61095912E-02 0.18284155E-02 5: 3d 148.55907 0.22033385E-01 0.66786304E-02 6: 3d 76.835850 0.65335244E-01 0.19874792E-01 7: 3d 40.001056 0.15955012 0.49443837E-01 8: 3d 20.914449 0.28272376 0.86138132E-01 9: 3d 10.964768 0.35065063 0.10144552 10: 3d 5.7578601 0.25793448 0.35472612E-01 11: 3d 3.0263932 0.84925535E-01 -0.14271665 12: 3d 1.5914853 0.11747247E-01 -0.28392514 13: 3d 0.83711076 0.31531558E-03 -0.30825596 14: 3d 0.44035951 0.40453627E-03 -0.25075407 15: 3d 0.23165830 -0.18622170E-03 -0.17403025 16: 3d 0.12186891 0.99089915E-04 -0.86315939E-01 17: 3d 0.64111928E-01 -0.29171739E-04 -0.33599139E-01 end of summary **************** I would give another reference I know: the Stuttgart basis set (http://www.theochem.uni-stuttgart.de). And here is the www address of the EMSL GAUSSIAN BASIS SET repository: http://www.emsl.pnl.gov:2080/forms/basisform.html Gabriele -- Dr. Gabriele VALERIO Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique UMR 5618 ENSCM-CNRS Ecole Nationale Superieure de Chimie Tel: 33-4-67144396 8, rue de l'Ecole Normale Fax: 33-4-67144349 34296 Montpellier cedex 5 (FRANCE) mailto:gabriele@palladium.enscm.fr From qocruces@usc.es Mon Feb 17 15:31:43 1997 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.8.3/950822.1) id PAA18965; Mon, 17 Feb 1997 15:08:55 -0500 (EST) Received: from qobrue.usc.es.usc.es (qobrue.usc.es) by uscmail.usc.es (5.67b/1.34) id AA07755; Mon, 17 Feb 1997 21:08:48 +0100 Message-Id: <1.5.4.32.19970217200804.00699f88@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 17 Feb 1997 21:08:04 +0100 To: chemistry@www.ccl.net From: Jacobo Cruces Subject: Freeware for NMR data processing on PowerMacs It is a pleasure to announce that version 3.3.1 of the NMR processing program SwaN-MR is available, as a compressed-self-expanding file , (via anonymous ftp) from the following repositories: qobrue.usc.es directory /ftp/pub/nmr/SwaN_MR_323 ftp.uniovi.es directory /pub1/Mac/nmr www.ccl.net directory /pub/chemistry/software/MAC/Swan-NR Or from the following gopher server: gopher://www.ccl.net:73/11/software/MAC/Swan-NR For more information visit the SwaN-MR WWW home-page at: http://qobrue.usc.es/jsgroup/Swan/Home.htm SwaN-MR is a FREEWARE program for the PowerMac. It processes and analyzes NMR spectra (1D to 4D, from Varian: XL, VXR, Gemini, Unity. Bruker: AC, AM, AMX. 20-bit files: Nicolet. Binary files: GE, MacFID and Chemagnetics. ASCII files: real part of transformed spectra). It is also very useful in annotating, printing and presenting spectra. The program has been written by: Dr. Giuseppe Balacco MENARINI RICERCHE s.p.a. Via Sette Santi, 3 I-50131 Firenze ITALY phone: 39 55 56 80 339 fax: 39 55 56 80 419 e-mail: qobala@usc.es In order to use SwaN-MR you need to write a SIGNED AND DATED LETTER (no fax or e-mail messages) to Dr. Balacco requesting a LICENSE. There is no fee for the license. The program's capabilities include: Weighting (9 different window functions) FFT up to 256K points (real, complex, hypercompex, etc) Phase Correction (1 manual and 2 automatic options) Magnitude representation Baseline Correction (6 options, including 5th degree polynomials and trigonometric series) BasePlane correction Integration (manual and automatic in 1 and 2 dimensions) Least Squares Fitting (to Lorentzian or Gaussian functions) Quanto-mechanical simulations Fast Linear Prediction Digital Solvent Suppression T1 calculation (inversion recovery) Spectral Editing (algebraic addition and much more) Symmetrization Spectral simulation (up to 9 non-equivalent 1/2 spins -40 in total-) AND MANY MORE... Happy NMR processing. F. Javier Sardina Phone: 34-81-591085 Departamento de Quimica Organica 34-81-563100. Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 or 34-81-591091 15706 Santiago de Compostela e-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/Js-eng.html Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qocruces@uscmail.usc.es