From chemistry-request@server.ccl.net Wed May 23 00:49:19 2001 Received: from correo.us.es ([150.214.186.112]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4N4nII18342 for ; Wed, 23 May 2001 00:49:18 -0400 Received: from simulux.us.es (IDENT:root@simulux.us.es [150.214.145.66]) by correo.us.es (8.11.0/8.11.1) with ESMTP id f4N4eZs20983; Wed, 23 May 2001 06:40:35 +0200 Received: from localhost (rafapa@localhost) by simulux.us.es (8.9.3/8.9.3) with ESMTP id GAA23646; Wed, 23 May 2001 06:49:09 +0200 Date: Wed, 23 May 2001 06:49:09 +0200 (CEST) From: "Rafael R. Pappalardo" To: elewars cc: Subject: Re: CCL:MOLECULAR MECHANICS CALC OF IR SPECTRA In-Reply-To: <3B0A9909.77631193@trentu.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 22 May 2001, elewars wrote: > 2001 May 22 > > Hello, > > Molecular mechanics programs can now calculate the positions > (cm**-1) of normal-mode vibrations. However, MM by itself cannot > calculate the _intensities_ of these vibrations, since this depends on > the change in dipole moment, which in turn depends on electron > distribution, a concept outside MM theory. > > It seems, however, that in principle MM could calculate intensities > using assigned bond moments or atom charges, which would provide a rapid > way of calculating IR spectra. Has this been implemented in any program? > > Thanks > > E. Lewars > ======== > > You should check the book by K. Machida "Principles of molecular mechanics". I believe that the RISE program by the same author is able to calculate IR intensities. Rehards -- Dr. Rafael R. Pappalardo Dept. Quimica Fisica, Fac. de Quimica, Univ. de Sevilla. 41012-Sevilla (Spain) e-mail: rafapa@simulux.us.es From chemistry-request@server.ccl.net Wed May 23 04:25:19 2001 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4N8PFI30595 for ; Wed, 23 May 2001 04:25:16 -0400 Received: from szilva by echo.ribotargets.com with local (Exim 3.13 #1) id 152TvK-0001yN-00 for chemistry@ccl.net; Wed, 23 May 2001 08:23:18 +0000 Date: Wed, 23 May 2001 08:23:18 +0000 From: Szilveszter Juhos To: chemistry@ccl.net Subject: Re: CCL:Summary:Gaussian in PC clusters Message-ID: <20010523082318.A5029@echo.ribotargets.com> References: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: ; from mlahtela@csc.fi on Wed, May 23, 2001 at 06:40:57AM +0300 I wrote: > Furthermore be careful with the RedHat gcc compiler: it is not > reliable. This is true for the default gcc on RH 7.0. If you have the compatibility packages (compat-libstdc++-6.2-2.9.0.9 compat-egcs-c++-6.2-1.1.2.9 compat-egcs-6.2-1.1.2.9 compat-glibc-6.2-2.1.3.2 compat-egcs-g77-6.2-1.1.2.9) everything is fine providing you are using ie /usr/bin/i386-glibc21-linux-gcc instead gcc in your Makefiles. Szilva From chemistry-request@server.ccl.net Wed May 23 05:55:36 2001 Received: from luc.ac.be ([193.190.2.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4N9tZI25195 for ; Wed, 23 May 2001 05:55:35 -0400 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by luc.ac.be (8.9.3/8.9.3) with SMTP id LAA08880 for ; Wed, 23 May 2001 11:55:31 +0200 (MET DST) Date: Wed, 23 May 2001 11:55:31 +0200 (MET DST) Message-Id: <200105230955.LAA08880@luc.ac.be> X-Sender: lucp1381@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: tar command Hi, Is there some kind of program (like tar) that can be used both on windows on pc as unix on alpha to transfer a package of files at once ? Thanks in advance ! Serge ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Wed May 23 07:56:04 2001 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4NBu1I05755 for ; Wed, 23 May 2001 07:56:01 -0400 Received: from szilva by echo.ribotargets.com with local (Exim 3.13 #1) id 152XCd-0002D0-00; Wed, 23 May 2001 11:53:23 +0000 Date: Wed, 23 May 2001 11:53:23 +0000 From: Szilveszter Juhos To: sergiusz kwasniewski Cc: chemistry@ccl.net Subject: Re: CCL:tar command Message-ID: <20010523115323.F5029@echo.ribotargets.com> References: <200105230955.LAA08880@luc.ac.be> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: <200105230955.LAA08880@luc.ac.be>; from sergiusz.kwasniewski@luc.ac.be on Wed, May 23, 2001 at 11:55:31AM +0200 > Is there some kind of program (like tar) that can be used both on > windows on pc as unix on alpha to transfer a package of files at once ? Cygwin gives you a complete UNIX environment with MS OS-lookalikes: http://sources.redhat.com/cygwin/ Szilva From chemistry-request@server.ccl.net Wed May 23 10:58:24 2001 Received: from sims.csuohio.edu ([137.148.5.58]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4NEwOI10882 for ; Wed, 23 May 2001 10:58:24 -0400 Received: from dhcp.csuohio.edu (scifac209-53.dhcp.csuohio.edu [137.148.209.53]) by sims.csuohio.edu (Sun Internet Mail Server sims.4.0.1999.09.28.17.31.p2) with ESMTP id <0GDS004PEN368L@sims.csuohio.edu> for CHEMISTRY@ccl.net; Wed, 23 May 2001 11:01:54 -0400 (EDT) Date: Wed, 23 May 2001 11:00:27 -0400 From: David W Ball Subject: Re: 'CBS-Q manually' answers X-Sender: d.ball@popmail.csuohio.edu To: CHEMISTRY@ccl.net Message-id: <5.0.2.1.0.20010523103903.00a41160@popmail.csuohio.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7BIT My original question was: > I'm trying to determine the CBS-Q energy of a molecule manually, using data > generated by G98. I've figured out all the terms in the final summary > section except for the one labeled 'DE(CBS)'. The original references > aren't specific to the G98 way of doing it, of course, and the GAUSSIAN web > pages don't have that specific into. Can anyone tell me what raw data are > used to determine this correction? Many thanks. Thanks to Zhenhua Li who pointed out a reference that lists the definitions of the corrections (albeit for a modified version of CBS-Q) explicitly. The reply was: You can refer to the appendix of J. Chem. Phys. 108 (2), 1998, p604 for details. Thanks also to Mark Saeys and Jeremy Greenwood for responding. CCL and CCLers rock! dwb From chemistry-request@server.ccl.net Wed May 23 11:55:27 2001 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4NFtRI11949 for ; Wed, 23 May 2001 11:55:27 -0400 Received: from b159504364 (PPP40.fukuoka-ip.dti.ne.jp [211.132.92.40]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id AAA01266 for ; Thu, 24 May 2001 00:55:24 +0900 (JST) Message-ID: <001301c0e3a0$0162d260$285c84d3@b159504364> From: "TELKUNI" To: Subject: The meaning of "SGG" and the use of "PW91" in G98W Date: Thu, 24 May 2001 00:49:50 +0900 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 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Hello, Dear CCLers I am a novice user of Gaussian(G98W RevA.7) and have two questions of it. Any answers, I will appreciate (including additional advice.) 1) I had set the Route Section to calculate CO2 as "# BLYP/6-31G(d) Pop=Reg Test", I got the "Initial guess orbital symmetries" as follows: Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) I don't know the true meaning of these strings PIU, SGG. With the words "orbital symmetries", I think "PIU" means PI(pi, it's a Greek alphabet) orbital has the "U" type symmetry, and "SGU" means that SG(sigma, also Greek alphabet) has the "U" type symmetry. Is my guess correct? ... I am wondering because I can't explain "DLTU" by my guess. 2) In the G98 User's Reference_2ndEdition, it is written that PW91 has two meanings: 1st) Perdew and Wang's 1991 gradient-corrected correlation functional, 2nd) The Exchange component of Perdew and Wang's 1991functional. When I use the key word PW91, for example with the bias 6-31G(d) to calculate the structure, should I write PW91/6-31G(d) or PW91PW91/6-31G(d) in the Route Section? I will summarize the answers for novice users of G98, just like me! Thanks in advance --------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp From chemistry-request@server.ccl.net Wed May 23 10:07:28 2001 Received: from m1.dbb.su.se (IDENT:root@[130.237.190.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4NE7RI09482 for ; Wed, 23 May 2001 10:07:27 -0400 Received: from chaperone (chaperone.dbb.su.se [130.237.179.120]) by m1.dbb.su.se (8.11.2/8.11.2) with ESMTP id f4NE7OX11617; Wed, 23 May 2001 16:07:24 +0200 Message-Id: <4.2.0.58.20010523154929.00bce7a0@mail.dbb.su.se> X-Sender: zhang@mail.dbb.su.se X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Wed, 23 May 2001 16:04:35 +0200 To: sergiusz kwasniewski From: Xiao-Ping Zhang Subject: Re: CCL:tar command Cc: chemistry@ccl.net In-Reply-To: <200105230955.LAA08880@luc.ac.be> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi, Serge, It might be not necessary to have a special program that can work on both windows and unix if you just want to compress and transfer files. There is a free program for windows, Power archiver 2000, which can be used to make files in *.tar.gz or other format. I am sure you can find some other programs which have this function if you search the net. Hope this is the answer you expect. Best regards, Xiao-Ping At 11:55 AM 5/23/01 +0200, you wrote: >Hi, > >Is there some kind of program (like tar) that can be used both on >windows on pc as unix on alpha to transfer a package of files at once ? > >Thanks in advance ! > >Serge > > >___________________________________________________ > > Sergiusz Kwasniewski > LUC SBG/TS > Universitaire Campus Gebouw D > 3590 Diepenbeek > BELGIUM > > tel(direct): 032 (0)11/268315 > fax : 032 (0)11/268301 > email : sergiusz.kwasniewski@luc.ac.be > http://www.luc.ac.be/Research/TheoChem >___________________________________________________ > > >-= 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 > > > ------------------------------------------------ Xiao-Ping Zhang Department of Biochemistry and Biophysics Arrhenius Laboratories of Natural Sciences Stockholm University 106 91 Stockholm Sweden Phone: 46-08-162472 Fax: 46-08-153679 e-mail: zhang@dbb.su.se