From chemistry-request@server.ccl.net Wed Jun 14 10:12:07 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA23947 for ; Wed, 14 Jun 2000 10:12:07 -0400 Received: from sun.rhrk.uni-kl.de (sun.rhrk.uni-kl.de [131.246.137.50]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with SMTP id KAA04017 for ; Wed, 14 Jun 2000 10:11:53 -0400 (EDT) Received: from aixs1.rhrk.uni-kl.de ( exim@aixs1.rhrk.uni-kl.de [131.246.137.3] ) by sun.rhrk.uni-kl.de id aa26727 for ; 14 Jun 2000 16:11 MESZ Received: from aixd1.rhrk.uni-kl.de ([131.246.137.210] ident=exim) by aixs1.rhrk.uni-kl.de with esmtp (Exim 3.03 #2) id 132DtM-0006Oq-00 for chemistry@www.ccl.net; Wed, 14 Jun 2000 16:11:40 +0200 Received: from gerwalin by aixd1.rhrk.uni-kl.de with local (Exim 3.03 #2) id 132DtM-000VRg-00 for chemistry@www.ccl.net; Wed, 14 Jun 2000 16:11:40 +0200 To: chemistry@www.ccl.net Subject: Must g98 be compiled with pgf77 (on LINUX)? Message-Id: From: Elmar Gerwalin Date: Wed, 14 Jun 2000 16:11:40 +0200 Hi ! Do I have to use the pgf77 compiler to install gaussian98 on a LINUX PC ? At the moment I'm using the evaluation version and I don't know what happens after the trial period... I don't want to buy a Fortran compiler, as there are free ones available and Gaussian itself was expensive enough ;-) What has to be done to use the g77 compiler (from my SuSE LINUX distribution): - edit the Makefiles by hand ? - which command line options have to be changed - ... I'd be glad if someone could give me some hints. Bye Elmar Gerwalin From chemistry-request@server.ccl.net Wed Jun 14 10:12:20 2000 Received: from stork.EMBL-Heidelberg.DE (stork.EMBL-Heidelberg.DE [192.54.41.54]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA23956 for ; Wed, 14 Jun 2000 10:12:19 -0400 Received: from cygnet.EMBL-Heidelberg.DE (cygnet.EMBL-Heidelberg.DE [192.54.41.183]) by stork.EMBL-Heidelberg.DE (8.8.4/8.8.4) with SMTP id QAA11714; Wed, 14 Jun 2000 16:12:04 +0200 (MDT) Sender: Rebecca.Wade@EMBL-Heidelberg.de Message-ID: <394792B2.4287@embl-heidelberg.de> Date: Wed, 14 Jun 2000 16:12:02 +0200 From: Rebecca Wade Organization: EMBL X-Mailer: Mozilla 3.01 (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: CHEMISTRY@ccl.net CC: wade Subject: MGMS meeting on Structure-based Drug Design, Oxford 12.2000 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit http://www.mgms.org/oxford2000 ****************************** The Molecular Graphics and Modelling Society (MGMS) will be holding a meeting on "Structure-based Drug Design" on December 13-15th, 2000, at St. Catherine's College, Oxford. The meeting is being held in honour of Peter Goodford's scientific contribution to the field; the meeting is to mark his recent retirement >from the Laboratory of Molecular Biophysics at Oxford University. Sessions cover: Principles and applications of structure-based drug design, advances in computational and experimental methods, new drug targets, combinatorial chemistry, genomics and proteomics. Confirmed invited speakers are: Hans-Joachim Boehm (Basel); Gabriele Cruciani (Perugia); Philip Dean (Cambridge); Peter Goodford (Oxford); Wim Hol (Seattle); Rod Hubbard (York); Gerhard Klebe (Marburg); Andrew Martin (Reading) Jenny Martin (Queensland); Yvonne Martin (Ann Arbor); Jon Moore (Boston); Graham Richards (Oxford); Dave Stammers (Oxford); Dave Stuart (Oxford) The meeting is open to MGMS members and non-members alike. Further details can be found at: http://www.mgms.org/oxford2000. Organizers: Rebecca Wade (Heidelberg), Chris Reynolds (Essex), Kim Watson (Oxford), Louise Johnson (Oxford), Paul Lyne (Boston) Address inquiries about this MGMS meeting to Rebecca Wade: wade@embl-heidelberg.de ************************************* -- Rebecca Wade Internet Wade@EMBL-Heidelberg.DE Address EMBL, Meyerhofstr 1, 69117 Heidelberg, Germany Tel +49 (0)6221 387553, Fax +49 (0)6221 387517 URL http://WWW.EMBL-Heidelberg.DE/~wade/ From chemistry-request@server.ccl.net Wed Jun 14 11:43:15 2000 Received: from corucia.ncsc.org (corucia.ncsc.org [128.109.126.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA24278 for ; Wed, 14 Jun 2000 11:43:15 -0400 Received: (from bartolot@localhost) by corucia.ncsc.org (980427.SGI.8.8.8/980728.SGI.AUTOCF) id LAA30694 for chemistry@ccl.net; Wed, 14 Jun 2000 11:40:29 -0400 (EDT) Date: Wed, 14 Jun 2000 11:40:29 -0400 (EDT) From: bartolot@corucia.ncsc.org (Lee Bartolotti) Message-Id: <10006141140.ZM631188@corucia.ncsc.org> X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: chemistry@ccl.net Subject: Interesting Book Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, A new book is coming out that may be of interest to members of this list. Thank you, Lee Bartolotti This is to announce an educational monograph entitled "Electrostatics of Atoms and Molecules" written by S. R. Gadre and R. N. Shirsat which will be published sometime by July or so by Universities Press (Orient Longmans). It covers basic introduction starting Coulomb's law, rigorous and computational results and ends with applications. Total number of pages is 135 with several color graphics illustrations. Proposed price is : US $20 (plus postage and handling). If interested in details, contact me or Ms. Shalini Rao at upilco@hd2.dot.net.in From chemistry-request@server.ccl.net Wed Jun 14 12:19:21 2000 Received: from yakko.cimav.edu.mx (root@[207.248.161.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA24444 for ; Wed, 14 Jun 2000 12:19:20 -0400 Received: from glossman ([207.248.161.148]) by yakko.cimav.edu.mx (8.9.3/8.8.7) with SMTP id JAA25791 for ; Wed, 14 Jun 2000 09:27:17 -0600 Message-ID: <009501bfd624$36557480$94a1f8cf@cimav.edu.mx> From: "Dr. Daniel Glossman" To: "Computational Chemistry List" Subject: hyperpolarizabilities Date: Wed, 14 Jun 2000 10:15:55 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Dear netters: Which is the procedure to calculate hyperpolarizabilities (beta and gamma), within the finite field method and DFT in Gaussian 98? Thanks in advance Dr. Daniel Glossman Mitnik **************************************************************************** ******** Dr. Daniel Glossman Mitnik Centro de Investigación en Materiales Avanzados (CIMAV) Departamento de Polímeros Phone: (52) 1 4391151 Miguel de Cervantes 120 FAX: (52) 1 4391112 Complejo Industrial Chihuahua E-mail: glossman@mail.cimav.edu.mx Chihuahua, Chih. 31109 glossman@hotmail.com Mexico **************************************************************************** ******** From chemistry-request@server.ccl.net Wed Jun 14 13:43:55 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA25039 for ; Wed, 14 Jun 2000 13:43:54 -0400 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id NAA12594 for ; Wed, 14 Jun 2000 13:43:39 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id NAA28936 for ; Wed, 14 Jun 2000 13:43:30 -0400 (EDT) Date: Wed, 14 Jun 2000 13:43:29 -0400 (EDT) From: "C.F. Matta" To: chemistry@www.ccl.net Subject: How to perform SC Virial Scaling in G94? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybody, Can you help me please if you know a way of ensuring strict satisfaction of the virial theorem in G94? In other words, is there a key-word for the self consistent virial scaling (SCVS) that will ensure that THE VIRIAL(-V/T)= 2.0000000 Thank you very much, I will summarize. Cherif ___________________________________________________________________________ Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University _______________________ Hamilton, Ontario, CANADA L8S 4M1. | "Choice not chance ....................................................| determines one's Member of the Board of Governors of the University | destiny". Anonymous ___________________________________________________________________________ From chemistry-request@server.ccl.net Wed Jun 14 22:06:17 2000 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA28456 for ; Wed, 14 Jun 2000 22:06:14 -0400 Received: (from kiki@localhost) by iris.chem.cuhk.edu.hk (8.9.3/8.9.3) id CAA22624; Fri, 16 Jun 2000 02:07:16 +0800 (HKT) Date: Thu, 15 Jun 2000 11:07:16 -0700 (PDT) From: Iris Chan X-Sender: kiki@iris.chem.cuhk.edu.hk To: chemistry@ccl.net Subject: Basis set problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, When I try to use two different basis sets to carry out the optimization of LaCl3, the job is dead immediately. Would someone tell me what the errors come from? And how can I solve them? Thanks a lot. Regards, Iris Chan Chemisrty Department The Chinese University of Hong Kong Belows is the error message: ---------------------------------------------------------------------- Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z 1 57 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.500000 0.000000 3 17 0 2.165064 -1.250000 0.000000 4 17 0 -2.165064 -1.250000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5415748 1.5415748 0.7707874 Isotopes: La-139,Cl-35,Cl-35,Cl-35 Leave Link 202 at Tue Jun 13 16:56:28 2000, MaxMem= 13107200 cpu: 0.2 (Enter /usr/local/g98a7/g98/l301.exe) Standard basis: CBSB4 (6D, 7F) Atomic number out of range for 6-31G basis set. Error termination via Lnk1e in /usr/local/g98a7/g98/l301.exe. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 15 Scr= 1 sh: 2045 Memory fault: A memory image file is created as "core". ----------------------------------------------------------------------------- Here is my input: ----------------------------------------------------------------------------- %int=LaCl-4 %rwf=LaCl-4 %d2e=LaCl-4 %scr=LaCl-4 %nosave %chk=LaCl-4 %mem=100Mb #P ub3lyp/LanL2DZ opt gen Geometry of LaCl3 0 1 La Cl 1 r Cl 1 r 2 a Cl 1 r 2 a 3 d r=2.5 a=120. d=180. 1 0 **** Cl 0 6-311+G(d) **** From chemistry-request@server.ccl.net Wed Jun 14 23:28:59 2000 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA28804 for ; Wed, 14 Jun 2000 23:28:57 -0400 Received: (from kiki@localhost) by iris.chem.cuhk.edu.hk (8.9.3/8.9.3) id DAA23500; Fri, 16 Jun 2000 03:29:59 +0800 (HKT) Date: Thu, 15 Jun 2000 12:29:58 -0700 (PDT) From: Iris Chan To: chemistry@ccl.net Subject: Re: CCL:Basis set problem (Summary) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, The responses is so quick!. Thanks for the help from Dr. Ida Ma and Li Zhenhua. According to their suggestion, the problem can be solved as follows: ---------------------------------------- #P ub3lyp/gen opt Geometry of LaCl3 0 1 La Cl 1 r Cl 1 r 2 a Cl 1 r 2 a 3 d r=2.5 a=120. d=180. La 0 LANL2DZ **** Cl 0 6-311+G(d) **** ---------------------------------------- Regards, Iris