From chemistry-request@server.ccl.net Wed Jun 21 17:20:49 2000 Received: from smtp04.nwnexus.com (smtp04.nwnexus.com [206.63.63.52]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA09315 for ; Wed, 21 Jun 2000 17:20:48 -0400 Received: from m0w0m5 (blv-pm402-ip88.nwnexus.net [206.63.35.88]) by smtp04.nwnexus.com (8.8.8/8.8.8) with SMTP id OAA06558 for ; Wed, 21 Jun 2000 14:20:43 -0700 (PDT) Message-ID: <005e01bfdbc7$b0073360$58233fce@m0w0m5> From: "Gina Miller" To: References: <4EF2E03A9B67D2119E2E0000F80534994273F0@mum.mans.eun.eg> Subject: Re: ACS meeting website Date: Wed, 21 Jun 2000 14:28:46 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 The URL for the ACS National Meeting in Washington is: http://www.acs.org/meetings/washington2000/ Gina "Nanogirl" Miller http://www.nanoindustries.com (Personal) http://www.nanogirl.com nanogirl@halcyon.com "Tarek Mamoun El-Gogary" wrote: >Hi, Can anyone tell me the web site of computational chemistry related > Conferences and I specially interested in the ACS meeting which will be held > in Washington on August 2000. > Any reply will be appreciated! > Tarek > From chemistry-request@server.ccl.net Wed Jun 21 09:17:37 2000 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA06484 for ; Wed, 21 Jun 2000 09:17:36 -0400 Received: (qmail 13041 invoked from network); 21 Jun 2000 13:15:25 -0000 Received: from titanas.chemistry.upatras.gr (150.140.180.134) by nic.upatras.gr with SMTP; 21 Jun 2000 13:15:25 -0000 Received: (qmail 1065 invoked from network); 21 Jun 2000 13:21:26 -0000 Received: from antiopi.chemistry.upatras.gr (HELO chemistry.upatras.gr) (150.140.180.155) by titanas.chemistry.upatras.gr with SMTP; 21 Jun 2000 13:21:26 -0000 Message-ID: <13B2B20E.C825CA16@chemistry.upatras.gr> Date: Sat, 21 Jun 1980 16:28:15 -0700 From: Menadakis Manolis X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: el MIME-Version: 1.0 To: chemistry@ccl.net Subject: calcium carbonate Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit can anyone help me with calcium carbonate where can i find bond distances bond angles and all these thing??? thanks!!! From chemistry-request@server.ccl.net Wed Jun 21 11:24:57 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA07148 for ; Wed, 21 Jun 2000 11:24:57 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA21700; Wed, 21 Jun 2000 11:30:32 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 21 Jun 2000 11:22:10 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FWI00I7JGAO1Y@lvlmail.unitedcatalysts.com>; Wed, 21 Jun 2000 11:28:05 -0400 (EDT) Received: by LVLXCH01 with Internet Mail Service (5.5.2650.21) id ; Wed, 21 Jun 2000 11:22:48 -0400 Content-return: allowed Date: Wed, 21 Jun 2000 11:22:47 -0400 From: "Shobe, Dave" Subject: RE: [computational chemistry meetings] To: "'Tarek Mamoun El-Gogary'" , "'chemistry@ccl.net'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6383AD@LVLXCH01> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA07149 For the ACS meeting: http://www.acs.org/meetings/washington2000/comp.html http://www.acs.org/meetings/washington2000/dc2000_acp.html Currently these sites include seminar topics, but not a list of titles or speakers. That may change once the "complete program" is announced in Chemical and Engineering News. You can also look for conferences at the following sites: http://www.chemsoc.org/cgi-bin/fx.exe?DB=chemconf http://center.acs.org/applications/meetinglocator/ http://www.warr.com/ Hope this helps. --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com -----Original Message----- From: Tarek Mamoun El-Gogary [mailto:asmasomy@mum.mans.eun.eg] Sent: Wednesday, June 21, 2000 7:16 AM To: 'chemistry@ccl.net' Subject: Hi, Can anyone tell me the web site of computational chemistry related Conferences and I specially interested in the ACS meeting which will be held in Washington on August 2000. Any reply will be appreciated! Tarek -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Jun 22 01:01:31 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 BAA11937 for ; Thu, 22 Jun 2000 01:01:31 -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 BAA13830 for ; Thu, 22 Jun 2000 01:01:24 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id BAA01970 for ; Thu, 22 Jun 2000 01:01:09 -0400 (EDT) Date: Thu, 22 Jun 2000 01:01:09 -0400 (EDT) From: "C.F. Matta" To: chemistry@www.ccl.net Subject: SUMMARY: How to perform SC Virial Scaling in G94? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello All, Last week I posted a question about virial scaling in GAUSSIAN. I'd like to thank those who kindly answered: Dr. Douglas J. Fox and Dr. Frank Jensen. ORIGINAL QUESTION: ================== > 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 ------------------------------------------------------------------------ DR. DOUG FOX's REPLY: ===================== From: Doug Fox Reply-To: gaussian.com!help%gaussian.com@gaussian.com Short answer is no, there is no option for applying such a constraint to the SCF equations in either G94 or G98. If you would be so kind, what type of study do you want to do which needs such a constraint and do you have a reference to a formalism for SCVS? REPLY OF DR. FRANK JENSEN: ========================== From: Frank Jensen in Gaussian there is no automatic procedure for a uniform exponent scaling. You can of course do it manually. Gamess-US has an automated option for fullfilling the virial theorem, for HF wave functions. It could without too much trouble be generalized to MCSCF as well. Reference = J.Comp.Chem. 12, 1089 (1991). Frank -------------------------------------------------- | Frank Jensen, Department of Chemistry | | SDU Odense University, DK-5230 Odense, Denmark | | FAX +45 66 15 87 80 , Voice +45 65 50 25 07 | | http://bogense.chem.ou.dk/~frj | -------------------------------------------------- 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 Thu Jun 22 01:13:05 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 BAA11992 for ; Thu, 22 Jun 2000 01:13:05 -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 BAA13924 for ; Thu, 22 Jun 2000 01:12:58 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with ESMTP id BAA02578 for ; Thu, 22 Jun 2000 01:12:58 -0400 (EDT) Date: Thu, 22 Jun 2000 01:12:58 -0400 (EDT) From: "C.F. Matta" To: CHEMISTRY@www.ccl.net Subject: SUMMARY: Optimum memory allocation in GAUSSIAN94 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, Three weeks ago I posted a question about RAM allocation and performance of GUAUSSIAN94. I'd like to thank those who responded: Dr. Douglas J. Fox and Dr. Daniel Glossman Cherif ORIGINAL QUESTION: ================== In GAUSSIAN94, I noticed that the job CPU time as recorded in the log file increases when I allocate too much memory (instead of decreasing). For example, a geometry optimization of benzene at the restricted Hartree-Fock level using a 3-21G basis set on a LINUX 5.2 platform with a PENTIUM III 600MHz processor (768MBs RAM), took the following times: 200 MB ----> 1 minutes 18.5 seconds 600 MB ----> 2 minutes 11.6 seconds I noticed the same with other systems as well, larger memory=slower job. There must be a way to estimate the optimum memory allocation for a specific job. ---------------------------------------------------------------------- Answer 1: ========= Dr. Douglas J. Fox: =================== Cherif, While in principle the answer is yes it is not generally practical. The variables include the number of atoms, number of basis functions degree of contraction, maximum angular momentum, and method and generally will differ from the SCF to the gradient to the second derivative. The default for G94 is 32MB which is sufficient for most HF and DFT calculations. There is modest cost when integrals require multiple batches and additional memory will help but most calculations you are willing to wait for will peak less than 256MB and any additional memory will be wasted and only increase the overhead. G98 increases the default to 48MB but mostly for MP2 calculations. You are well advised to check chapter 4 for both discussion of options for various methods and the table showing minimum memory for various method/basis set combinations but generally setting a more modest default and increasing it for calculations which need it will give you good performance. Douglas J. Fox Technical Support Gaussian, Inc. help@gaussian.com -------------------------------------------------------------------- Anwer 2: ======== Dr. Daniel Glossman: ==================== Dear Cherif: I am using G98W and I have noticed the same behavior. Please share the answers you receive. Daniel ************************************************************************* Centro de Investigacin en Materiales Avanzados (CIMAV) Departamento de Polmeros 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 *************************************************************************** ___________________________________________________________________________ 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 Thu Jun 22 05:06:42 2000 Received: from fecit-gate.fecit.co.uk (firewall-user@[193.119.134.250]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA13324 for ; Thu, 22 Jun 2000 05:06:42 -0400 Received: by fecit-gate.fecit.co.uk; id KAA00693; Thu, 22 Jun 2000 10:12:09 +0100 Received: from suisei(192.168.101.50) by fecit-gate.fecit.co.uk via smap (V5.0) id xma000690; Thu, 22 Jun 00 10:11:09 +0100 Received: from fecit.co.uk (NT11.fecit.co.uk [192.168.101.116]) by suisei.fecit.co.uk (8.6.9/8.6.9) with ESMTP id KAA00086; Thu, 22 Jun 2000 10:15:40 +0100 Message-ID: <3951D6CF.2C12098F@fecit.co.uk> Date: Thu, 22 Jun 2000 10:05:19 +0100 From: Herbert Fruchtl Organization: Fujitsu European Centre for Information Technology X-Mailer: Mozilla 4.73 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: elewars CC: chemistry@ccl.net Subject: Re: CCL:WORDS LOCAL AND NONLOCAL IN DFT References: <39511FD2.2F682830@trentu.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit elewars wrote: > Does any one know why DFT functionals without gradient corrections are > called _local_, while gradient-corrected functionals are called > _nonlocal_? I am not asking about the theory behind these, but why these > terms are used. I know that nonlocal has a certain meaning in quantum > physics; does it have some special meaning in connection with > mathematical functions or functionals? The term nonlocal applied to > gradient-corrected functional has been said to be mathematically wrong > (A. St-Amant, Reviews in Computational chemistry, vol. 7, chapter 5, > 1996; p. 223). > There is a mathematical theorem which states that if you know all derivatives of an 'analytical function' (i.e. one that can be expressed in a power series) in one point, you know the function in its complete definition range. Nonlocal functionals depend not only on the value of the density, but also its derivatives (mostly only the first one, the gradient). The gradient contains information about the surrounding area, not only the point you look at. So the expression nonlocal my be not very intuitive, but I don't think it's wrong. HTH, Herbert From chemistry-request@server.ccl.net Thu Jun 22 20:55:44 2000 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA18860 for ; Thu, 22 Jun 2000 20:55:43 -0400 Received: from [150.46.162.72] (liset4.lib.okayama-u.ac.jp [150.46.162.72]) by deews1.dent.okayama-u.ac.jp (8.9.2/3.7Wpl2-oucc-1.0) with SMTP id JAA05465 for ; Fri, 23 Jun 2000 09:57:41 +0900 (JST) Date: Fri, 23 Jun 2000 09:57:41 +0900 (JST) Message-Id: <200006230057.JAA05465@deews1.dent.okayama-u.ac.jp> To: CHEMISTRY@ccl.net From: ep7@dent.okayama-u.ac.jp (Masao Masamura) Subject: CCL: BSSE MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Can anyone tell me the recent article and review for BSSE ? Thank you. ************************************************* Ph. D Masao Masamura Department of Preventive Dentistry Okayama University Dental School Shikata-cho 2-5-1, Okayama Japan *************************************************