From chemistry-request@www.ccl.net Thu Mar 4 08:36:02 1999 Received: from zmaj.etf.bg.ac.yu (zmaj.etf.bg.ac.yu [147.91.8.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA22153 Thu, 4 Mar 1999 08:35:56 -0500 (EST) Received: from nastava.tf.bor.ac.yu (nastava.bor.tf.ac.yu [160.99.193.1] (may be forged)) by zmaj.etf.bg.ac.yu (8.9.3/8.9.0) with SMTP id PAA10222 for ; Wed, 3 Mar 1999 15:36:49 +0100 Received: from NASTAVA/SpoolDir by nastava.tf.bor.ac.yu (Mercury 1.12); Wed, 3 Mar 99 14:46:49 GMT+01 Received: from SpoolDir by NASTAVA (Mercury 1.12); Wed, 3 Mar 99 11:45:59 GMT+01 From: "Milan Antonijevic" Organization: Tehnicki Fakultet u Boru To: CHEMISTRY@www.ccl.net Date: Wed, 3 Mar 1999 11:45:51 GMT+1 Subject: Dore metall X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <1A1B54F49@nastava.tf.bor.ac.yu> Dear Sirs, Please send me some papers, abstracts, web sites and some other sources of informations from which I can get information about electrorafination ( electrolysis ) of Dore metall ( Ag,Au,Pd,Cu ). I have special interest in the things from the following list: 1. Influence of Pd on quality of cathodic silver 2. Under which conditions Pd isn't disolving ( or when disolution of Pd is min. ). Thank you in advance. M.Antonijevic ===================================================================== Professor Dr Milan M. Antonijevic University of Belgrade Technical Faculty Bor 19210 Bor , POB 50 Serbia , YUGOSLAVIA Tel: +381 / 30 24 555 Fax: +381 / 30 21 078 E-mail : amilan@nastava.tf.bor.ac.yu ==================================================================== From chemistry-request@www.ccl.net Thu Mar 4 09:19:19 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22456 Thu, 4 Mar 1999 09:19:14 -0500 (EST) Received: from localhost by uscmail.usc.es (8.9.1/8.9.1) with SMTP id MAA06764 for ; Thu, 4 Mar 1999 12:54:57 +0100 (MET) Date: Thu, 4 Mar 1999 12:54:57 +0100 (MET) From: Manuel Pereiro Lopez To: chemistry@www.ccl.net Subject: Request information: Fermi Energy. In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers: I'm solving a problem related to the Giant Magnetoresistance for multilayers of Fe/Cr (Iron/Chromium) and I need to know the experimental value of the Fermi energy of Fe and Cr. I'll be very gratefull if you send me the experimental value and the references where did you find it. I need this values as soos as possible because I'd like finish my calculations before tomorrow morning. Best Regards. Manuel. From chemistry-request@www.ccl.net Thu Mar 4 09:32:09 1999 Received: from fortytwo.csc.cuhk.edu.hk (root@fortytwo.csc.cuhk.edu.hk [137.189.6.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22588 Thu, 4 Mar 1999 09:32:07 -0500 (EST) Received: from iris.chem.cuhk.edu.hk ([137.189.38.98]) by fortytwo.csc.cuhk.edu.hk (8.8.8/8.8.8) with ESMTP id PAA01030; Thu, 4 Mar 1999 15:30:46 +0800 (HKT) Message-ID: <36DE36DF.F40BD60B@iris.chem.cuhk.edu.hk> Date: Thu, 04 Mar 1999 15:31:44 +0800 From: Wing Lok Abe Kurtz Chiu Reply-To: kurtz@iris.chem.cuhk.edu.hk X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en,zh-TW,zh MIME-Version: 1.0 To: chemistry@www.ccl.net CC: zfliu , Wai Leung Yim , Doug Fox Subject: g98 can't run in DEC with Linda Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, Recently we purchased g98 and Linda, we plan to run g98 in parallel on our DEC AlphaStations. According to Guassian webpage(http://www.gaussian.com/g98_req.htm), it should run in DEC AlphaStation with Digital UNix 4.0d, Fortran 5.1 and DXML 3.3. We already have those OS and software in our machines. Once we setup g98 and Linda in our machines according the gaussian's instructions. When we run a NH3 as a testing job, it terminated and displayed the following error message: ---------------------------------------------------------------------------------------------- Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0820970304 Hartrees. ntsnet: master process exited with return value 1 ---------------------------------------------------------------------------------------------- I attached the whole output in the end of this message for your reference. We contracted Gaussian many times, but they seems to avoid our messages. All the netters, would you face the same conditions before? If so, please give me some advices to deal with the problems. I am looking forward to hear your sincere advise. Thank you for your attention. Best Reagrds, Kurtz Chiu Dept. of Chemistry, CUHK ---------------------------------------------------------------------------------------------- atom1 4% more nh3.out setenv GAUSS_EXEDIR /g98test/g98a3/g98/linda-exe:/g98test/g98a3/g98/bsd:/g98test/g98a3/g98 /local:/g98test/g98a3/g98/extras:/g98test/g98a3/g98 g98 Entering Gaussian System, Link 0=g98 Initial command: /g98test/g98a3/g98/l1.exe /home/say/Gau-4894.inp -scrdir=/home/say/ Entering Link 1 = /g98test/g98a3/g98/l1.exe PID= 4911. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including tr de secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictio s as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ************************************************ Gaussian 98: DEC-AXP-OSF/1-G98RevA.3 2-Sep-1998 28-Jan-1999 ************************************************ %nprocl=2 Will use up to 2 processors via Linda. ---------------------- # BLYP/6-31G* opt freq ---------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=402/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=402/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- TEST mp NH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X N 1 1. H 2 r1 1 a1 H 2 r1 1 a1 3 120. 0 H 2 r1 1 a1 3 -120. 0 Variables: r1 1. a1 109. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. estimate D2E/DX2 ! ! R2 R(1,3) 1. estimate D2E/DX2 ! ! R3 R(1,4) 1. estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9383 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9383 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.9383 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 121.1626 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.000000 2 1 0 0.945519 0.000000 1.325568 3 1 0 -0.472759 0.818843 1.325568 4 1 0 -0.472759 -0.818843 1.325568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.637686 0.000000 4 H 1.000000 1.637686 1.637686 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.097670 2 1 0 0.000000 0.945519 -0.227898 3 1 0 0.818843 -0.472759 -0.227898 4 1 0 -0.818843 -0.472759 -0.227898 --------------------------------------------------------------------- Rotational constants (GHZ): 312.9154217 312.9154217 186.9694821 Isotopes: N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0820970304 Hartrees. ntsnet: master process exited with return value 1 From chemistry-request@www.ccl.net Thu Mar 4 10:33:23 1999 Received: from curie.syr.edu (curie.syr.edu [128.230.187.116]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA23118 Thu, 4 Mar 1999 10:33:23 -0500 (EST) Received: from syr.edu (curie.syr.edu [128.230.187.116]) by curie.syr.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id KAA23611 for ; Thu, 4 Mar 1999 10:38:28 -0500 (EST) Sender: desingh@syr.edu Message-ID: <36DEA8F4.C350AD60@syr.edu> Date: Thu, 04 Mar 1999 10:38:28 -0500 From: Deepak Singh Organization: Dept. of Chem & Biochem, Syracuse University X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: Computational Chemistry List Subject: de novo modeling Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi again, Could someone share with me the merits and demerits fo de novo modeling vs homology (or comparative) modeling? Thank you Deepak. -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry & Biochemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@www.ccl.net Thu Mar 4 10:54:08 1999 Received: from ice.lanl.gov (ice.lanl.gov [128.165.22.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA23539 Thu, 4 Mar 1999 10:54:07 -0500 (EST) Received: (from mchalla@localhost) by ice.lanl.gov (8.8.7/8.8.7) id IAA11486; Thu, 4 Mar 1999 08:49:28 -0700 Date: Thu, 4 Mar 1999 08:49:28 -0700 From: Matt Challacombe Message-Id: <199903041549.IAA11486@ice.lanl.gov> To: jochen@uni-duesseldorf.de Cc: chemistry@www.ccl.net Subject: AMD K6 DGEMM and L-3 BLAS In-Reply-To: <99030110243502.26284@bacchus.pc1.uni-duesseldorf.de> X-Status: N X-Mailer: Applixware 4.41 (1021.211.13) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii; name="Body" Content-Transfer-Encoding: 7bit Hi Jochen, To my knowlege, there is no optimized BLAS for the AMD. If you have the time, your best bet is probably to use PHiPAC to optimize a DGEMM specifically for your chip (http://www.icsi.berkeley.edu/~bilmes/phipac) or ATLAS (www.cs.utk.edu/~rwhaley/ATLAS/errata.html). My guess is that these options will result in a faster DGEMM than simply using the Greg Henry Intel optimized version. You can then obtain DGEMM based level 3 BLAS routines from netlib, which will take advantage of your optimized DGEMM. Unless you are doing exclusively level 1-2 ops, having an optimized level 3 BLAS should make a big difference. If you (or anyone else in CCL land) does the optimization (it can take 1cpu week+), please let me know how it went. Regards, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ + Matt Challacombe, Ph.D. http://www.t12.lanl.gov/~mchalla/ + + Los Alamos National Laboratory email: mchalla@t12.lanl.gov + + Theoretical Division vmail: (505) 698-4112 + + Group T-12, Mail Stop B268 phone: (505) 665-5905 + + Los Alamos, New Mexico 87545 fax: (505) 665-3909 + +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@www.ccl.net Thu Mar 4 12:35:14 1999 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA25453 Thu, 4 Mar 1999 12:35:13 -0500 (EST) Received: (from carol@localhost) by iris.chem.cuhk.edu.hk (8.9.1/8.9.1) id OAA23752; Wed, 3 Mar 1999 14:22:41 -0800 (PST) Date: Wed, 3 Mar 1999 14:22:41 -0800 (PST) From: "Carol Y.Y. Au" To: chemistry@www.ccl.net Subject: Summary: Calculation of J-coupling Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Thanks for those who give advices to me. In short, J-coupling can be calculated using Dalton. I would like to ask another question herein. In the paper J. Chem. Phys. Vol. 71, No. 7, p.2896-2902, its states that the spin-spin coupling is related to the reduced spin-spin coupling constant (Kab), in which Kab is expressed in the second derivatives of the energy and is approximated using the finite perturbation method. Kab = [E(La, Lb)-E(La, -Lb)]/2LaLb where La and Lb are definite values of nuclear magnetic moments of nuclear a and nuclear b. Could anyone tell me how to modify Gaussian 94 in order to input the values of La and Lb for the calculation of Kab? Best wishes, Carol Au Dept. of Chem. CUHK E-mail :carol@iris.chem.cuhk.edu.hk Phone :(852) 2609 6167 Fax :(852) 2603 5057 Original Posts: =============== > Dear CCLers, > > I would like to know whether Gaussian can calculate the J-coupling > value of a molecule. Also, is there any program to calculate J-coupling? > > Besides this, I am calculating the s-character of a molecule. I would > like to know whether it is meaningful to calculate it using DFT calculation. > Responds: ========= From: "Dr. J. S. Tse" You can calculate the J-coupling using a public domina program called DALTON. Look into the website and search for DALTON. It is no program calculating the s-character using DFT. It is as valid as using DFT for Mulliken population analysis - that is - if you believe that the KS orbitals have the same mening as HF orbitals. Why not try HF? John --------- From: Jerry C.C. Chan I am grateful to Profs Sauer, Ananikov and Joergen Aa. Jensen alerting me the availability of Dalton. http://www.kjemi.uio.no/software/dalton/dalton.html Cheers, Jerry --------- From: Doug Fox No, Gaussian 98 cannot compute J coupling. Spin-orbit coupling with the CASSCF method is only available for elements through Chlorine where LS coupling is used. --------- From chemistry-request@www.ccl.net Thu Mar 4 14:55:03 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id OAA28504 Thu, 4 Mar 1999 14:55:03 -0500 (EST) Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA01998; Thu, 4 Mar 1999 14:06:20 -0600 Date: Thu, 4 Mar 1999 14:06:13 +36000 From: Richard Wood cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Dore metall In-Reply-To: <1A1B54F49@nastava.tf.bor.ac.yu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This is not intended to be snotty or anything like that. But, doesn't anybody know how to use a library anymore? Richard On Wed, 3 Mar 1999, Milan Antonijevic wrote: > Dear Sirs, > Please send me some papers, abstracts, web sites and some > other sources of informations from which I can get > information about electrorafination ( electrolysis ) > of Dore metall ( Ag,Au,Pd,Cu ). I have special interest > in the things from the following list: > > 1. Influence of Pd on quality of cathodic silver > 2. Under which conditions Pd isn't disolving ( or > when disolution of Pd is min. ). > > Thank you in advance. > M.Antonijevic > > > > ===================================================================== > > Professor Dr Milan M. Antonijevic > > University of Belgrade > Technical Faculty Bor > 19210 Bor , POB 50 > Serbia , YUGOSLAVIA > > Tel: +381 / 30 24 555 > Fax: +381 / 30 21 078 > E-mail : amilan@nastava.tf.bor.ac.yu > > ==================================================================== > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: AMILAN@nastava.tf.bor.ac.yu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From chemistry-request@www.ccl.net Thu Mar 4 15:21:05 1999 Received: from schrodinger.com (thermidore.schrodinger.com [192.156.98.99]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA28713 Thu, 4 Mar 1999 15:21:04 -0500 (EST) Received: from sally.schrodinger.com (sally.schrodinger.com [206.231.140.227]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id MAA02162 for ; Thu, 4 Mar 1999 12:12:15 -0800 Received: from localhost (shenkin@localhost) by sally.schrodinger.com (8.8.5/8.8.5) with ESMTP id PAA13393 for ; Thu, 4 Mar 1999 15:07:13 -0500 X-Authentication-Warning: sally.schrodinger.com: shenkin owned process doing -bs Date: Thu, 4 Mar 1999 15:07:13 -0500 (EST) From: Peter Shenkin To: chemistry@www.ccl.net Subject: Re: CCL:conformational search on ring systems In-Reply-To: <199903021649.LAA02603@www.ccl.net> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 2 Mar 1999, Tamas Gunda wrote: > > is anybody aware of a software package that has a conformational > > search tool applicable to ring-systems ? I meant to respond earlier: MacroModel has a number of conformational search methods, all of which can handle ring systems. -P. -- *********** Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 ************ *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** From chemistry-request@www.ccl.net Thu Mar 4 16:25:08 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA29295 Thu, 4 Mar 1999 16:25:07 -0500 (EST) Received: from theory6.chem.pitt.edu (theory6.chem.pitt.edu [136.142.109.81]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id QAA11784 for ; Thu, 4 Mar 1999 16:25:05 -0500 (EST) Received: from localhost (fer@localhost) by theory6.chem.pitt.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id QAA21468 for ; Thu, 4 Mar 1999 16:24:34 -0500 (EST) Date: Thu, 4 Mar 1999 16:24:34 -0500 (EST) From: Fernando Vila To: Computational Chemistry List Subject: Damped Coulomb Potential Matrix Elements Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Fellows, For the past weeks I have been trying to calculate the matrix elements for a damped Coulomb potential to no avail. The potential has the form: erf(a|r-R|) V(r) = ------------- |r-R| where r and R are position vectors and erf(t) is the error function: 2 t erf(t) = -------- int exp(-x^2) dx. PI^(1/2) 0 The matrix elements then are of the form: erf(a|r-R|) gij = int gi V(r) gj dr = int ----------------- dr |r-R| Here gi are spherical Gaussians and gij is the resulting Gaussian from the Gaussian Product Theorem. I have tried using techniques similar to those used for the calculation of the pure Coulomb potential (based on Fourier or Laplace transforms) but the usual cancellation is not complete. Any pointers to papers, books or web pages are welcome.. The complete solution is also very much welcome.. :-) Thanks to all in advance, Fer. ******************************************************************************* Fernando D. Vila Department of Chemistry Voice (412)624-8691 University of Pittsburgh Fax (412)624-8552 Box 90 Chevron Science Center E-mail fer@theory6.chem.pitt.edu Pittsburgh, PA 15260, USA WWW http://www.pitt.edu/~fer ******************************************************************************* From chemistry-request@www.ccl.net Thu Mar 4 18:24:42 1999 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA00035 Thu, 4 Mar 1999 18:24:36 -0500 (EST) Received: from hartree1.rug.ac.be (hartree1.rug.ac.be [157.193.91.8]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id NAA29903; Wed, 3 Mar 1999 13:36:32 +0100 (MET) Received: by hartree1.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA07388; Wed, 3 Mar 1999 13:31:38 +0100 Date: Wed, 3 Mar 1999 13:31:37 +0100 (NFT) From: Patrick Bultinck To: Kris Van Alsenoy , CCL , clark@organik.uni-erlangen.de, zerner@gt.ufl.edu, rivail@lctn.u-nancy.fr Subject: QC journals 'in trouble' Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Message sent to CCL, and editors I met somewhere. Dear, As a quantum chemist and IT-responsible in the lab, I am confronted with the following. One of my jobs here is bibliometrics, in other words largely keeping track of citations. A new university policy is to keep track of who is publishing in the top ten or top ten procent of the journals in a specific branch or specialty. The reference is the list of Impact Factors published yearly by the Institute for Scientific Information. They publish a list of impact factors divided in branches like 'Chemistry, Organic', 'Chemistry, Physical' etc. If you publish in the top ten of the journals (ranked according to impact factor) or in the top ten percent (if it's a long list of journals in that branch) you get a kind of reward by being mentionned in the University list of publications. The more you are recognized, the more attention will be paid to you when asking for funds is the common belief... The trouble is mainly with journals like 'ours' e.g. J. Mol. Struct. (THEOCHEM). A lot of the quantum chemistry specific journals do not have high impact factors. If you consider the way these are calculated, that's not suprising, and does not indicate low quality of the journals. We are in small niche of journals. The trouble is now that were are in the branch 'Chemistry, physical'. To get in the top ten (percent even), we need to 'beat' things like 'Advances in Physical chemistry', and a lot of review journals. That is practically impossible, even very well-known journals like J. Am. Chem. Soc. have trouble 'beating' things like 'Chemical Reviews'. A hypothetical journal with an IF (impact factor) of 2.50 (good for a QC journal) will not make it to the top 10% in the current branche. On the other hand, a journal with an IF of 0.95 CAN make it if it is in a small branch in the ISI list ! Depending on the branch you are in with 'your' journals, an impact factor of 1.5 can yield a miserable position in the list, or be a top-journal (hum). I raise this point here because it should be of interest to all, especially those that are member of some editiorial board. A possible solution may be to distinguish a 'Chemistry, Theoretical' group of journal in the ISI list. Editors could play a role in getting ISI to do so. Another option might be that Ghent University does no longer pursue this. But we are leading in bibliometrics, and a LOT of things that started in Ghent have come spread all over the world. So, it seems to me, we might better not be taking chances. Oh by the way, bibliometric research is considered being objective... (?) Patrick Bultinck Quantum Chemistry Universiteit Gent Belgium