From chemistry-request@server.ccl.net Tue Apr 20 02:11:51 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA01855; Tue, 20 Apr 1999 02:11:50 -0400 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA07573 Tue, 20 Apr 1999 02:08:48 -0400 (EDT) Received: [from rzurs10.unizh.ch (mbeck@rzurs10.unizh.ch [130.60.68.60]) by rzusuntk.unizh.ch (8.8.5/SMI-5.25) with ESMTP id IAA20739 for ; Tue, 20 Apr 1999 08:08:34 +0200 (MET DST)] Received: from localhost (mbeck@localhost) by rzurs10.unizh.ch (AIX4.2/UCB 8.7/8.7) with SMTP id IAA44498 for ; Tue, 20 Apr 1999 08:08:33 +0200 (MEST) X-Authentication-Warning: rzurs10.unizh.ch: mbeck owned process doing -bs Date: Tue, 20 Apr 1999 08:08:33 +0200 (MEST) From: "Michael E. Beck" To: computational chemistry mailing list Subject: logP, clusters, similarity reviews??? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLs, as a freshman in the field, I would like to know if there are any recent reviews on the following topics: - calculation of logP (lipophilicity) of organic molecules - recent advances in cluster analysis(especially for HUGE databases), based upon molecular similarity, - recent developments of measures of molecular similarity. ThanX Michael E. Beck From chemistry-request@server.ccl.net Tue Apr 20 03:44:48 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA02799; Tue, 20 Apr 1999 03:44:48 -0400 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA07927 Tue, 20 Apr 1999 03:41:45 -0400 (EDT) Received: from localhost (dino@localhost) by iris.inc.bme.hu (8.9.1/8.9.1) with ESMTP id IAA01445 for ; Tue, 20 Apr 1999 08:41:44 +0100 (BUD) Date: Tue, 20 Apr 1999 08:41:43 +0100 From: Szieberth Denes To: Computational Chemistry List Subject: g94 and pgf77 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Did anyone compile g94 under Linux with the Portland Group fortran compiler? If yes, how should I modify the makefile to make it work? When I try, the compiling always stop at link 401, with the message: pgf77 -O2 -o l401.exe ml401.o l401.a util.a -lf2c -lm l401.a(local1.o): In function `local1_': local1.o(.text+0x28b): undefined reference to `locmo_' local1.o(.text+0x3f9): undefined reference to `locmo_' local1.o(.text+0x57d): undefined reference to `locmo_' local1.o(.text+0x6eb): undefined reference to `locmo_' l401.a(localz.o): In function `localz_': localz.o(.text+0x259): undefined reference to `locmo_' Linking: make: *** [l401.exe] Error 1 Denes Szieberth dino@iris.inc.bme.hu From chemistry-request@server.ccl.net Sun Apr 18 09:39:01 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA26769; Sun, 18 Apr 1999 09:39:01 -0400 Received: from web808.mail.yahoo.com (web808.mail.yahoo.com [128.11.23.68]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA01542 Sun, 18 Apr 1999 09:35:19 -0400 (EDT) Message-ID: <19990418133805.20906.rocketmail@web808.mail.yahoo.com> Received: from [209.61.75.77] by web808.mail.yahoo.com; Sun, 18 Apr 1999 06:38:05 PDT Date: Sun, 18 Apr 1999 06:38:05 -0700 (PDT) From: jackie jackson Subject: G98: No lower point found To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, all, While I was trying to optimize the structure using BLYP with the basis set 6-311G** the job was terminated because of "no lower point found". Anybody would give me a hint? Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /usr2/g98/l508.exe. Job cpu time: 0 days 9 hours 3 minutes 4.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 9 Scr= 1 Jackie Kinetics, Inc. Lowell, MA _________________________________________________________ Do You Yahoo!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Tue Apr 20 10:37:07 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07642 for ; Tue, 20 Apr 1999 10:36:59 -0400 Received: from ceniai.inf.cu ([169.158.128.138]:21508 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <54009-174>; Tue, 20 Apr 1999 10:33:15 -0400 Received: from oc.uh.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m10Zbay-000C4uC; Tue, 20 Apr 1999 10:33:52 -0400 (CDT) Received: from localhost (eariel@localhost) by ffuh.ff.oc.uh.cu (8.8.7/8.8.7/JP) with SMTP id JAA15202 for ; Tue, 20 Apr 1999 09:34:27 -0400 Date: Tue, 20 Apr 1999 09:34:27 -0400 (EDT) From: "MSc. Eduardo Menendez" Reply-To: "MSc. Eduardo Menendez" To: chemistry@ccl.net Subject: tables of separable pseudopotentials Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello every body: I am searching published tables of transferable fully separable psudopotentials (e.g. Keinman-Bylander, Trouilliers and Martins, Vanderbilt, etc). Can any body help me? Thank you in advance + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + Eduardo Ariel Menendez Proupin, M.Sc. + + ------------------------------------- + + Departamento de Fisica Teorica = Department of Theoretical Physics + + Facultad de Fisica = Physics Faculty + + Universidad de La Habana = Havana University + + San Lazaro y L. = San Lazaro y L. + + Vedado 10400 = Vedado 10400 + + La Habana, Cuba = Havana, Cuba + + Fax : (53+7)+333758 E-mail:eariel@ff.oc.uh.cu + + Phone: (53+7)+788958 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + From chemistry-request@server.ccl.net Tue Apr 20 11:13:39 1999 Received: from hate.oslo.sintef.no (root@hate.oslo.sintef.no [128.39.216.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08177 for ; Tue, 20 Apr 1999 11:13:38 -0400 From: Ole.Swang@chem.sintef.no Received: from chpc660 (chpc-228.si.sintef.no [128.39.218.228]) by hate.oslo.sintef.no (8.8.5/8.8.5) with SMTP id RAA18864 for ; Tue, 20 Apr 1999 17:10:33 +0200 (METDST) Message-Id: <3.0.3.32.19990420171030.00927aa0@mail.oslo.sintef.no> X-Sender: ole@mail.oslo.sintef.no X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Tue, 20 Apr 1999 17:10:30 +0200 To: CHEMISTRY@ccl.net Subject: Reaction field in G88 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCL'ers, the following was sent to the help-address at Gaussian two weeks ago, and since no answer has arrived I resort to you. I am trying to run reaction field calculations with G98 ( Gaussian 98: HP-PARisc-HPUX-G98RevA.5 21-Sep-1998) with trifluorehtanol as the solvent, using the scrf=pcm or scrf=cpcm. This solvent is not specified in G98, so I need to specify it explicitly in the input. However, I have tried in a variety of ways (interpretations of the web manual) to specify it by eps=26.5 and also with rsolv=4.0, with little success. For practical reasons I will not the show them all here. An excample of my input is shown at the end of this mail. A corrected input that works would be perfect! :-) I will now describe some of my attempts. When I run the calculation without specifying the solvent, #P BP86/6-31G(d,p) sp guess=read scrf=(pcm) the default solvent h2o is used and everything works fine. If I specify the solvent to be ethanol, by writing #P BP86/6-31G(d,p) sp guess=read scrf=(pcm,solvent=ethanol) the result changes and everything is probably correct. If I specify the dielectric constant by #P BP86/6-31G(d,p) sp guess=read scrf=(pcm,eps=26.5) nothing changes from the results of the default solvent. Nor if I use #P BP86/6-31G(d,p) sp guess=read scrf=(pcm,read) and add eps=26.5 to the end of the input. This is shown in my full size input example at the end of the mail. If I specify both eps and rsolv the following way: #P BP86/6-31G(d,p) sp guess=read scrf=(pcm,eps=26.5,rsolv=4.0) the calculation crashes because of syntax error. HOW CAN I SPECIFY MY SOLVENT (WHEN USING THE CPCM MODEL)? IF I DON'T SPECIFY THE SOLVENT RADIUS BY RSOLV, IS THE SOLVENT RADIUS FOR H2O ALWAYS USED (AS DEFAULT)? Any help would be highly appreciated! Sincerely yours, Ole Swang NB The molecular input turns out to be trifluorethanol, the same as the solvent I am trying to simulate, but this is due to a convenient molecular size. I will put in a larger molecule when the the the calculation runs correctly. - --- Input expample (1. sec. makes startvectors for dft in 2. sec.) ----------- %Nproc=2 %Chk=test #P HF/6-31G(d,p) sp tfeol, HF for startvek. til b3lyp 0 1 F -.623752 -.540105 1.227475 C -.421726 .016288 .008939 F -.438275 -.999491 -.912698 C .900053 .778135 -.081387 F -1.471896 .839854 -.260260 O 2.017688 -.069421 .108834 H .919966 1.536193 .717397 H .906032 1.304823 -1.058177 H 1.967847 -.754507 -.585864 - --Link1-- %Nproc=2 %Chk=test #P BP86/6-31G(d,p) sp guess=read scrf=(pcm,read) tfeol, bp86 opt geom 0 1 F -.623752 -.540105 1.227475 C -.421726 .016288 .008939 F -.438275 -.999491 -.912698 C .900053 .778135 -.081387 F -1.471896 .839854 -.260260 O 2.017688 -.069421 .108834 H .919966 1.536193 .717397 H .906032 1.304823 -1.058177 H 1.967847 -.754507 -.585864 !dielelektrisk konst, grid size pts/spere(atom) eps=26.5 ------------------------------------------------------------------- Ole Swang Research Scientist, Dr. Scient. ------------------------------------------------------------------- SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry P. O. Box 124 Blindern, N-0314 Oslo, Norway Phone: +47 22 06 74 29 Fax: +47 22 06 73 50 Email: ole.swang@chem.sintef.no URL: http://www.sintef.no/units/chem/catalysis_oslo/ole.html ----------------- .-.. .- ..--- .- --.. ------------------------- From chemistry-request@server.ccl.net Tue Apr 20 17:07:46 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA11688; Tue, 20 Apr 1999 17:07:45 -0400 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 RAA14812 Tue, 20 Apr 1999 17:04:35 -0400 (EDT) Received: from pop3.inreach.com (root@smtp.inreach.com [209.142.0.4]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id RAA16890 for ; Tue, 20 Apr 1999 17:04:33 -0400 (EDT) Received: from goplay.com (209-142-5-125.stk.inreach.net [209.142.5.125]) by pop3.inreach.com (8.9.3/8.9.3) with ESMTP id NAA32602 for ; Tue, 20 Apr 1999 13:50:45 -0700 Message-ID: <371CEBD1.4D3C17A8@goplay.com> Date: Tue, 20 Apr 1999 14:04:18 -0700 From: Jeffery Winkler X-Mailer: Mozilla 4.05 [en] (Win16; U) MIME-Version: 1.0 To: chemistry@ccl.net Subject: chiral technology Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I'm writing a business report on chiral technology. I'm looking for information on different types of chiral synthesis. I'm also looking for economic statistics about chiral technology. Thank you Jeffery Winkler From chemistry-request@server.ccl.net Tue Apr 20 17:50:16 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA12155; Tue, 20 Apr 1999 17:50:16 -0400 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA15539 Tue, 20 Apr 1999 17:47:05 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.9.3/8.9.3) with SMTP id OAA25097 for ; Tue, 20 Apr 1999 14:47:03 -0700 (PDT) Date: Tue, 20 Apr 1999 14:47:02 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: HF exchange Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Is it true that inclusion of Hartree-Fock exchange into a density functional will generally result in contraction of the charge density around a nucleus? Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu