From chemistry-request@server.ccl.net Mon Apr 9 08:50:41 2001 Received: from hotmail.com ([64.4.19.207]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f39CofD13834 for ; Mon, 9 Apr 2001 08:50:41 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 9 Apr 2001 05:47:40 -0700 Received: from 64.56.138.61 by lw12fd.law12.hotmail.msn.com with HTTP; Mon, 09 Apr 2001 12:47:40 GMT X-Originating-IP: [64.56.138.61] From: "kaci Tizi-Ouzou" To: chemistry@ccl.net Subject: Parellelism in Gaussian Date: Mon, 09 Apr 2001 12:47:40 -0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 09 Apr 2001 12:47:40.0754 (UTC) FILETIME=[43728B20:01C0C0F3] Greetings, It seems that G98 uses mpich to parallelize tasks. Is there any tutorial, document,... that I can use so as to add "parallelized" modules to Gaussian system ? General question : How does Gaussian dynamically add processes to the "master" process ? Thanks all. _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. From chemistry-request@server.ccl.net Mon Apr 9 11:19:24 2001 Received: from web12702.mail.yahoo.com ([216.136.173.239]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f39FJOD15240 for ; Mon, 9 Apr 2001 11:19:24 -0400 Message-ID: <20010409151923.70905.qmail@web12702.mail.yahoo.com> Received: from [129.105.55.29] by web12702.mail.yahoo.com; Mon, 09 Apr 2001 08:19:23 PDT Date: Mon, 9 Apr 2001 08:19:23 -0700 (PDT) From: water Miller Subject: interaction between DNA and DNA deplexes? To: chemistry@ccl.net In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear listers, Does anyone know some information for the interaction between one DNA duplex and another DNA duplex? Any experience on the simulation or reference reminder will be very appreciated. Thanks a lot in advance. Water __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Mon Apr 9 11:48:51 2001 Received: from mailhost.msi.com ([146.202.0.242]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f39FmpD15573 for ; Mon, 9 Apr 2001 11:48:51 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id IAA10937; Mon, 9 Apr 2001 08:46:47 -0700 (PDT) Received: from osman-pc.msi.com(146.202.7.202) by mailhost.msi.com via smap (V2.0) id xma009918; Mon, 9 Apr 01 08:43:42 -0700 Message-Id: <5.0.2.1.2.20010409082956.01f40c20@pop3.norton.antivirus> X-Sender: osman/mica.msi.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Mon, 09 Apr 2001 08:47:40 -0500 To: Kim Branson , chemistry@ccl.net From: "Osman F. Guner" Subject: Re: CCL:distributed pharmacophore searching In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f39FmpD15574 It really depends on what exactly you mean with "pharmacophore." The concept has been used differently by different people. For example, some medicinal chemists equate Pharmacophore with a common scaffold among a given set of molecules. For this, several algorithms such as maximum common sub-graph approach are available. If you mean alignment of a given set of molecules, there are many alignment programs available (e.g., that will minimize the RMS for a given set of atoms, or maximize the overlap of steric and/or electrostatic fields). Of course, more relevant ones involve overlap of common chemical features (as opposed to topological features) such as HBond donor/acceptor. Pharmacophores from receptor active sites require more sophisticated programs and there are very few available. Finally, looking at the wording of your question, you may be simply wanting a 3D-database searching program. At any rate, I don't know if any of the above are available in Linux clusters today... would be interested to hear what you find out. At 12:28 AM 4/9/01, Kim Branson wrote: >Hi CCLers > >I'm looking for a program that is able to query a database(s) of small >molecules for compounds that have characteristics of a pharmacophore. I >know things like unity exist and that sort of functionality would be >useful, however i plan to run such code on a linuc based beowulf cluster. >Has anyone heard of/used any tools for a such a purpose and found them >useful? > >regards > >Kim Branson > >______________________________________________________________________ > >Mr Kim Branson >Phd Student >Structural Biology >Walter and Eliza Hall Institute >Royal Parade, Parkville, Melbourne, Victoria >Ph 61 03 9662 7136 >Email kim.branson@bioresi.com.au > >______________________________________________________________________ > > > >-= 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 --- Osman F. Güner, Ph.D. Director, Lead Identification & Optimization Molecular Simulations Inc. (858) 799-5341 osman@msi.com http://www.msi.com From chemistry-request@server.ccl.net Mon Apr 9 12:49:59 2001 Received: from mailhost.msi.com ([146.202.0.242]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f39GnxD16298 for ; Mon, 9 Apr 2001 12:49:59 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id JAA23177; Mon, 9 Apr 2001 09:47:46 -0700 (PDT) Received: from osman-pc.msi.com(146.202.7.202) by mailhost.msi.com via smap (V2.0) id xma023165; Mon, 9 Apr 01 09:47:39 -0700 Message-Id: <5.0.2.1.2.20010409093728.01f9db70@pop3.norton.antivirus> X-Sender: osman/mica.msi.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Mon, 09 Apr 2001 09:51:42 -0500 To: chemistry@server.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, qsar_society@msi.com From: "Osman F. Guner" Subject: Call for papers: Information Challenges in the Combichem/HTS Era Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_9296367==_.ALT" --=====================_9296367==_.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable INFORMATION CHALLENGES IN THE COMBICHEM/HTS ERA At Fall ACS meeting in Chicago (August 26-30, 2001) Sponsored by the Chemical Information Division (CINF) Co-sponsored by Division of Medicinal Chemistry (MEDI) and Computers in Chemistry (COMP) The symposium will be on the informatics challenges faced with the flux of= =20 data generated through the combinatorial chemistry and high-throughout=20 screening activities. Papers involving the existing solutions to the=20 problem, as well as future consideration will be presented. If you have an= =20 opinion on this topic or solution ideas, analysis, etc. feel free to submit= =20 an abstract. Please use the OASys to submit your abstract. You can access the CINF=20 symposia at OASys via http://oasys.acs.org/oasys.htm. The deadline for=20 submitting abstracts is April 30th. --- Osman F. G=FCner, Ph.D. Director, Lead Identification & Optimization Molecular Simulations Inc. (858) 799-5341 osman@msi.com http://www.msi.com --=====================_9296367==_.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
INFORMATION CHALLENGES IN THE COMBICHEM/HTS ERA

At Fall ACS meeting in Chicago (August 26-30, 2001)

Sponsored by the Chemical Information Division (CINF)
Co-sponsored by Division of Medicinal Chemistry (MEDI)
and Computers in Chemistry (COMP)

The symposium will be on the informatics challenges faced with the flux of data generated through the combinatorial chemistry and high-throughout screening activities.  Papers involving the existing solutions to the problem, as well as future consideration will be presented.  If you have an opinion on this topic or solution ideas, analysis, etc. feel free to submit an abstract.

Please use the OASys to submit your abstract. You can access the CINF symposia at OASys via http://oasys.acs.org/oasys.htm. The deadline for submitting abstracts is April 30th.


---
Osman F. G=FCner, Ph.D.
Director,  Lead Identification & Optimization
Molecular Simulations Inc.   (858) 799-5341
osman@msi.com        http://www.msi.com --=====================_9296367==_.ALT-- From chemistry-request@server.ccl.net Mon Apr 9 23:07:15 2001 Received: from mail.etang.com ([202.101.42.207]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3A37ED22651 for ; Mon, 9 Apr 2001 23:07:14 -0400 Received: from lizhenhua (unknown [202.108.240.3]) by mail.etang.com (Postfix) with ESMTP id DD2B11CC010AC for ; Tue, 10 Apr 2001 11:00:35 +0800 (CST) Message-ID: <003901c0c16b$68a74cf0$de0b140a@lizhenhua> From: "Zhenhua Li" To: "CCL" Subject: Using Stablized HF reference wavefunction or Unstalized? Date: Tue, 10 Apr 2001 11:07:41 +0800 Organization: Chem. Dept. Fudan Univ. Shanghai, China MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 Dear Listers, I always meet difficulties of selecting reference wavefunction for correlation methods such as MP2 when dealing with some singlet molecules. For some singlet molecules, RHF wavefunction is unstable. Thus, it is possible to get a stable UHF wavefunction by using the Stable function of Gaussian98 etc. However, I often found that the MP2 or PMP2 energy based on this stablized UHF reference wavefunction is higher than that based on unstablized RHF reference wavefunction. So what reference wavefunction I should use to deal with such molecules? Had we optimize the MP2 wavefunction too (I am doubting if any program can do this.)? Any comments? Li Zhenhua From chemistry-request@server.ccl.net Tue Apr 10 03:02:24 2001 Received: from ciril.fr ([193.50.27.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3A72OD25458 for ; Tue, 10 Apr 2001 03:02:24 -0400 Received: from host20.lctn.uhp-nancy.fr (host20.lctn.uhp-nancy.fr [193.50.239.24]) by ciril.fr (8.11.2/8.11.2/Guy-12-01-2001) with ESMTP id f3A72NV12890; Tue, 10 Apr 2001 09:02:23 +0200 (METDST) Received: from lctn.uhp-nancy.fr (host23.lctn.uhp-nancy.fr [193.50.239.30]) by host20.lctn.uhp-nancy.fr (AIX4.3/8.9.3/8.9.3) with ESMTP id JAA12826; Tue, 10 Apr 2001 09:03:30 +0200 Sender: assfeld@host20.lctn.uhp-nancy.fr Message-ID: <3AD2AE62.1F6C3A4C@lctn.uhp-nancy.fr> Date: Tue, 10 Apr 2001 08:55:31 +0200 From: Xavier ASSFELD Organization: Chimie Theorique X-Mailer: Mozilla 4.51i [en] (X11; I; AIX 4.3) X-Accept-Language: en MIME-Version: 1.0 To: Zhenhua Li , CCL Subject: Re: CCL:Using Stablized HF reference wavefunction or Unstalized? References: <003901c0c16b$68a74cf0$de0b140a@lizhenhua> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit HI, I often encounter that problem too. The RHF wave function is generaly unstable because the system has a strong multiconfigurational character. It results quite often in a small HOMO-LUMO gap and then gives rise to near-degeneracy problem. That is the reason why the RMP2 energy is so low. The UHF solution is stable but has a very strong spin contamination ( is close to 1). Then the UMP2 energy is higher than the "exact" MP2 energy for the singlet. Moreover, du to self-interaction term the HOMO-LUMO gap is large and thus the correlation correction is small. The PHF isn't better since the orbitals are not optimized. Then the PMP2 energy presents "break points" on the potential energy hypersurface. I even wonder if the projected orbitals still satisfied the Brillouin theorem. I will check this last point. What I did to deal with that problem is running "minimal" CASPT2 calculations on a small model system and check which MP2 (RMP2 or UMP2) is the closest to the CASPT2 results. If the spin contamination is about constant for any geometry of the PES, then UMP2 gives quite accurate results. Otherwise, you could use the EHF method of I. Mayer. (I.J.Q.C 7 (1973) 583) I still do not understand why such a beautiful method is not implemented in QM packages like Gaussian or Gamess or Jaguar or .... I would be very glad to read any other comments you will receive on this subject. Hope this helps. -- ...Xav WARNING! NEW E-MAIL ADDRESS ! (u-nancy changed to uhp-nancy) Ast. Pr. Xavier Assfeld Xavier.Assfeld@lctn.uhp-nancy.fr Laboratoire de Chimie theorique (T) 33 3 83 91 21 49 Universite Henri Poincare (F) 33 3 83 91 25 30 F-54506 Nancy BP 239 http://www.lctn.uhp-nancy.fr From chemistry-request@server.ccl.net Tue Apr 10 06:48:31 2001 Received: from legolas.cti.unav.es ([159.237.12.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3AAmSD28360 for ; Tue, 10 Apr 2001 06:48:28 -0400 Received: from alumni.unav.es ([159.237.6.66]) by legolas.cti.unav.es (8.10.0/8.10.0) with ESMTP id f3A9Rep08307 for ; Tue, 10 Apr 2001 11:27:40 +0200 Sender: luis@unav.es Message-ID: <3AD2E02A.EB630975@alumni.unav.es> Date: Tue, 10 Apr 2001 11:27:54 +0100 From: Luis Gracia Organization: Unidad de Modelizacion Molecular "http://www.unav.es/organica/umm", UN. X-Mailer: Mozilla 4.76 [en] (X11; U; IRIX64 6.5 IP30) X-Accept-Language: es, en, de MIME-Version: 1.0 CC: chemistry@ccl.net Subject: Re: CCL:Van der Waals contacts References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit manjari@bioinfo.ernet.in wrote: > > Dear all, > I am interestedin calculating the van der waals contacts in some pdb > entries. can u please suggest me any free programs that are available for > this purpose. Also if there is a way to determine the van der waals > contacts using InsightII(ver 95) i would be greatful. > regards > Sunitha Manjari > Bioinformatics centre > Pune Univ > India Hi, may be Measure/Bump or Measure/Neighbor? -- Luis Gracia Valen Unidad de Modelizacion Molecular Dpto. Q. Organica y Farmaceutica Universidad de Navarra C/ Irunlarrea 1, Pamplona 31080, Espana Tel: +34 948 425600 ext 6292 o 6359 lgracia2@alumni.unav.es http://www.unav.es/organica/luis/ From chemistry-request@server.ccl.net Tue Apr 10 07:32:42 2001 Received: from physics.msuiit.edu.ph ([202.78.82.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3ABWbD28715 for ; Tue, 10 Apr 2001 07:32:39 -0400 Received: by physics.msuiit.edu.ph (Postfix, from userid 701) id 1A5516312A; Tue, 10 Apr 2001 19:33:45 +0800 (PHT) Received: from localhost (localhost [127.0.0.1]) by physics.msuiit.edu.ph (Postfix) with ESMTP id 0AF80579AA for ; Tue, 10 Apr 2001 19:33:45 +0800 (PHT) Date: Tue, 10 Apr 2001 19:33:45 +0800 (PHT) From: Arnold Alguno To: Subject: Band gap problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am calculating the energy band gap of Bithiophene using DFT functionals - BLYP, B3LYP, B3P86. According to Lathti, P. M., Obrzut, J., Karasz, F. E., Macromolecules, 1987, 20, 2023, the energy band gap is 2.7eV. In my result i got 2.68, 4.06, 4.10 eV, repectively. Why is it that BLYP gives an answer near to experimental value while the hybrid functionals overestimates the energy band gaps? Your answer and any suggestions to this problem are highly appreciated. Thank you. _________ Very truly yours, ARNOLD C. ALGUNO IITHEP, Department of Physics MSU-IIT, Iligan City Philippines alguno@physics.msuiit.edu.ph Mobile Phone & Text No.:+63-919-427-8205 From chemistry-request@server.ccl.net Tue Apr 10 08:45:14 2001 Received: from pump3.york.ac.uk ([144.32.128.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3ACjED29402 for ; Tue, 10 Apr 2001 08:45:14 -0400 Received: from york.ac.uk (chemsu.york.ac.uk [144.32.52.12]) by pump3.york.ac.uk (8.10.2/8.10.2) with ESMTP id f3ACgDt10136 for ; Tue, 10 Apr 2001 13:42:13 +0100 (BST) Message-ID: <3AD2FF2F.479F9DDF@york.ac.uk> Date: Tue, 10 Apr 2001 13:40:15 +0100 From: Susanne Ullrich X-Mailer: Mozilla 4.5 [de] (Win98; I) X-Accept-Language: de,en-GB MIME-Version: 1.0 To: chemistry@ccl.net Subject: CASSCF frequencies using molpro2000 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A query regarding open shell CASSCF frequency calculations. This uses the 32-bit version of Molpro (all latest patches applied as of end of March, 2001) on an IBM RS/6000 (AIX 4.3.3, 4x 375 MHz Power3 procesors, 4 Gb RAM). We have a problem whereby Molpro always stops without error message when numerically calculating CASSCF frequencies - closed shell calculations are fine for the same molecule. An example of the input file as follows: ************************************************** memory,260,m FILE,1,/scratch/molpro/resII.int FILE,2,/scratch/molpro/resII.wfu geomtyp=xyz geometry={ 14 resII C,1.2177622432,-0.2522161661,0. C,1.1029785752,1.1968768641,0. C,-0.1527390135,1.7937888553,0. C,-1.2894437174,0.9931756374,0. C,-1.1575699001,-0.4544696847,0. C,0.0903139164,-1.0607793504,0. H,-0.2442627027,2.8691514621,0. H,-2.278091321,1.4320187259,0. O,-2.2074362136,-1.2141569258,0. H,0.1818140165,-2.1356548054,0. H,2.00318307,1.7965780656,0. O,2.3809178453,-0.8234579085,0. H,3.1141007533,-0.2180354654,0. H,-3.0324094927,-0.7413962419,0. } basis=cc-pvdz rhf wf,57,2,1 mcscf;occ,24,8;closed,24;wf,57,2,1 optg put,molden,resII-i-opt.molden put,gaussian,resII-i-opt.gauss freqencies put,molden,resII-i-freq.molden ********************************************************** The above calculation, and other similar calculations were always found to stop, with the last few entries in the .out file going something along the lines of the following: Incrementing variable OZ12 by .010 BOHR to .0100 BOHR Incrementing variable HX13 by .010 BOHR to -5.7059 BOHR Incrementing variable HY13 by .010 BOHR to -1.3893 BOHR Incrementing variable HZ13 by .010 BOHR to .0100 BOHR Incrementing variable HX14 by .010 BOHR to 4.7763 BOHR Incrementing variable HY14 by .010 BOHR to -3.0731 BOHR Incrementing variable HZ14 by .010 BOHR to .0100 BOHR Total number of displacements: 71 Incrementing variable CX1 by .010 BOHR to -2.1814 BOHR at which point all calculations and molpro processes cease. We have calculated UHf frequencies without problems. Our questions are: 1) Has anyone had a similar experience with doublet state CASSCF frequency calculations, and if so, how were these problems overcome? 2) Is the above some problem with Molpro itself, or an aspect of the IBM RS/6000 - we have tested the frequency calculations on several RS/6000's, all with the same fault. Could this also relate to a problem with the Fortran compilers (though we have tested installations with both versions 6 and 7 of XL Fortran)? 3) Is there something wrong with the above input file? Any info greatly appreciated! Susanne Ullrich - su102@york.ac.uk Mark Watkins - mjw103@york.ac.uk From chemistry-request@server.ccl.net Tue Apr 10 11:21:20 2001 Received: from mailhub.unibe.ch ([130.92.9.52]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3AFLJD30828 for ; Tue, 10 Apr 2001 11:21:19 -0400 Received: from CONVERSION-DAEMON by mailhub.unibe.ch (PMDF V5.2-32 #42480) id <0GBL0040113WG6@mailhub.unibe.ch> for chemistry@ccl.net; Tue, 10 Apr 2001 17:16:47 +0200 (MET DST) Received: from ubecx01 (ubecx01.unibe.ch [130.92.6.40]) by mailhub.unibe.ch (PMDF V5.2-32 #42480) with ESMTP id <0GBL0038013V0S@mailhub.unibe.ch> for chemistry@ccl.net; Tue, 10 Apr 2001 17:16:43 +0200 (MET DST) Received: from issi.unibe.ch (trace.unibe.ch [130.92.76.65]) by ubecx01.unibe.ch (PMDF V5.2-32 #42481) with ESMTP id <0GBL00ADD1BB23@ubecx01.unibe.ch> for chemistry@ccl.net; Tue, 10 Apr 2001 17:21:11 +0200 (MET DST) Date: Tue, 10 Apr 2001 17:39:19 +0200 From: Stephan Graf Subject: Re: CCL:CASSCF frequencies using molpro2000 Sender: graf@trace.unibe.ch To: chemistry@ccl.net Message-id: <3AD32927.31A2AC32@issi.unibe.ch> MIME-version: 1.0 X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5 i686) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en References: <3AD2FF2F.479F9DDF@york.ac.uk> Dear Susanne, usually I do numerical frequencies in C1 symmetry as the molecule symmetry can be reduced when the variables are incremented. Good luck, Stephan Susanne Ullrich wrote: > > A query regarding open shell CASSCF frequency calculations. This uses > the > 32-bit version of Molpro (all latest patches applied as of end of March, > 2001) > on an IBM RS/6000 (AIX 4.3.3, 4x 375 MHz Power3 procesors, 4 Gb RAM). > > We have a problem whereby Molpro always stops without error message when > > numerically calculating CASSCF frequencies - closed shell calculations > are fine > for the same molecule. > > An example of the input file as follows: > > ************************************************** > memory,260,m > FILE,1,/scratch/molpro/resII.int > FILE,2,/scratch/molpro/resII.wfu > geomtyp=xyz > geometry={ > 14 > resII > C,1.2177622432,-0.2522161661,0. > C,1.1029785752,1.1968768641,0. > C,-0.1527390135,1.7937888553,0. > C,-1.2894437174,0.9931756374,0. > C,-1.1575699001,-0.4544696847,0. > C,0.0903139164,-1.0607793504,0. > H,-0.2442627027,2.8691514621,0. > H,-2.278091321,1.4320187259,0. > O,-2.2074362136,-1.2141569258,0. > H,0.1818140165,-2.1356548054,0. > H,2.00318307,1.7965780656,0. > O,2.3809178453,-0.8234579085,0. > H,3.1141007533,-0.2180354654,0. > H,-3.0324094927,-0.7413962419,0. > } > > basis=cc-pvdz > rhf > wf,57,2,1 > mcscf;occ,24,8;closed,24;wf,57,2,1 > optg > put,molden,resII-i-opt.molden > put,gaussian,resII-i-opt.gauss > freqencies > put,molden,resII-i-freq.molden > > ********************************************************** > > The above calculation, and other similar calculations were always found > to > stop, with the last few entries in the .out file going something along > the > lines of the following: > > Incrementing variable OZ12 by .010 BOHR to .0100 BOHR > Incrementing variable HX13 by .010 BOHR to -5.7059 BOHR > Incrementing variable HY13 by .010 BOHR to -1.3893 BOHR > Incrementing variable HZ13 by .010 BOHR to .0100 BOHR > Incrementing variable HX14 by .010 BOHR to 4.7763 BOHR > Incrementing variable HY14 by .010 BOHR to -3.0731 BOHR > Incrementing variable HZ14 by .010 BOHR to .0100 BOHR > > Total number of displacements: 71 > > Incrementing variable CX1 by .010 BOHR to -2.1814 BOHR > > at which point all calculations and molpro processes cease. We have > calculated > UHf frequencies without problems. > > Our questions are: > > 1) Has anyone had a similar experience with doublet state CASSCF > frequency > calculations, and if so, how were these problems overcome? > > 2) Is the above some problem with Molpro itself, or an aspect of the IBM > > RS/6000 - we have tested the frequency calculations on several > RS/6000's, all > with the same fault. Could this also relate to a problem with the > Fortran > compilers (though we have tested installations with both versions 6 and > 7 of XL > Fortran)? > > 3) Is there something wrong with the above input file? > > Any info greatly appreciated! > > Susanne Ullrich - su102@york.ac.uk > Mark Watkins - mjw103@york.ac.uk > > -= 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 -- Dr. Stephan Graf International Space Science Institute Hallerstrasse 6 Phone : ++41/31/631 32 54 CH-3012 Bern Fax : ++41/31/631 48 97 Switzerland email : stephan.graf@issi.unibe.ch From chemistry-request@server.ccl.net Tue Apr 10 12:33:25 2001 Received: from mhub15.lvs.dupont.com ([52.128.30.15]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3AGXPD31600 for ; Tue, 10 Apr 2001 12:33:25 -0400 Received: from mhub7.lvs.dupont.com by mhub15.lvs.dupont.com with ESMTP for chemistry@ccl.net; Mon, 9 Apr 2001 10:06:59 -0400 Received: from esalp1.es.dupont.com by mhub7.lvs.dupont.com with ESMTP for chemistry@ccl.net; Mon, 9 Apr 2001 10:07:52 -0400 Received: from esvax.email.dupont.com by esvax.email.dupont.com (PMDF V5.2-31 #36266) id <01K26X9FKXFK9N43MG@esvax.email.dupont.com> for chemistry@ccl.net; Mon, 9 Apr 2001 10:07:51 EST Date: Mon, 09 Apr 2001 10:07:51 -0500 (EST) From: DOBBSKD@esvax.email.dupont.com Subject: G98: Support is not free To: chemistry@ccl.net Message-Id: <01K26X9FM9NM9N43MG@esvax.email.dupont.com> X-VMS-To: SMTP%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Rick Venable has written: >> I also feel the number of Gaussian specific questions and answers is too >> high for what is supposed to be a GENERAL discussion list, and not a >> Gaussian help desk. >> >> The main problems seem to be: >> >> (1) there isn't a good Gaussian mailing list already >> (2) product support for Gaussian is not very good ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Let me just simply say that product support for Gaussian is excellent! Of course, one has to pay a maintenance fee to receive such support, 8^). Rick Venable has also written: >> In the case of Gaussian, I am somewhat surprised that >> the vendor hasn't shown more initiative, and established just such a >> mailing list. "Initiative" is a very small part of setting up and maintaining such a mailing list. If you have been on this list long enough, you have learned from Jan, our benevolent list administrator, that the CCL requires people time and money to keep running. I very much prefer to see the Gaussian people focus their time and effort on introducing new capabilities to the Gaussian product rather than funding and manning a support mailing list. I, too, get tired of seeing Gaussian newbie questions, but the delete key works just as well for these questions as those for Autodock, Charmm, GAMES, ..... Kerwin ========================================= Kerwin Dobbs DuPont Research & Development Experimental Station P.O. Box 80328 Wilmington DE 19880-0328 e-mail: dobbskd@esvax.dnet.dupont.com The miracles of computational chemistry ========================================= From chemistry-request@server.ccl.net Tue Apr 10 17:09:04 2001 Received: from red.cachesoftware.com ([12.17.172.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3AL93001008 for ; Tue, 10 Apr 2001 17:09:04 -0400 Received: from daveg.cachesoftware.com (localhost.localdomain [127.0.0.1]) by red.cachesoftware.com (8.9.3/8.9.3/3) with ESMTP id LAA18579; Tue, 10 Apr 2001 11:39:30 -0700 Message-Id: <5.0.2.1.0.20010410112001.04bc0e20@12.17.172.66> X-Sender: daveg@12.17.172.66 X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Tue, 10 Apr 2001 11:33:40 -0700 To: chemistry@ccl.net From: David Gallagher Subject: Computer-Aided Chemistry Seminar (Chicago area) Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_78731010==_.ALT" --=====================_78731010==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Prediction of Physical, Chemical, and Biological Properties with Computer Aided Chemistry. (includes QSAR/QSPR and Reaction Modeling) Thursday, April 19, 2001, 10:00am - 11:30am Marriott Suites, 6155 N. River Road, Rosemont, IL 60018 (Chicago area) ABSTRACT: The prediction of biological, chemical and physical properties such as reaction rates, UV-Visible & IR spectra, water solubility, vapor pressure, polymer properties, carcinogenicity, environmental fate, etc. will be illustrated with CAChe, an easy-to-use computer aided chemistry package for the experimental chemist that runs on a desktop PC. Pharmacophore design, prediction of reaction pathways, thermodynamics and kinetics will also be discussed as well as quantitative structure-property relationships (QSPR & QSAR). Please contact Heidi at hklein@cachesoftware.com or (503) 746-3603 to register, or if you would like to be notified of future CAChe seminars in your area. These free seminars are sponsored by Fujitsu. ----------------------------------------------------------- David Gallagher CAChe Group, Fujitsu: www.cachesoftware.com ----------------------------------------------------------- --=====================_78731010==_.ALT Content-Type: text/html; charset="us-ascii" Prediction of Physical, Chemical, and Biological
   Properties with Computer Aided Chemistry.
  (includes QSAR/QSPR and Reaction Modeling)

    Thursday, April 19, 2001, 10:00am - 11:30am
    Marriott Suites, 6155 N. River Road,
    Rosemont, IL 60018 (Chicago area)

ABSTRACT: The prediction of biological, chemical and physical properties such as reaction rates, UV-Visible & IR spectra, water solubility, vapor pressure, polymer properties, carcinogenicity, environmental fate, etc. will be illustrated with CAChe, an easy-to-use computer aided chemistry package for the experimental chemist that runs on a desktop PC. Pharmacophore design, prediction of reaction pathways, thermodynamics and kinetics will also be discussed as well as quantitative structure-property relationships (QSPR & QSAR).

Please contact Heidi at hklein@cachesoftware.com or
(503) 746-3603 to register, or if you would like to be
notified of future CAChe seminars in your area. These
free seminars are sponsored by Fujitsu.

-----------------------------------------------------------
David Gallagher <dgallagher@cachesoftware.com>
CAChe Group, Fujitsu: www.cachesoftware.com
----------------------------------------------------------- --=====================_78731010==_.ALT-- From chemistry-request@server.ccl.net Tue Apr 10 17:26:13 2001 Received: from carbon.chem.ucla.edu ([128.97.35.55]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3ALQD001181 for ; Tue, 10 Apr 2001 17:26:13 -0400 Received: from [128.97.147.220] (ch-20.psnet.ucla.edu [128.97.147.220]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id OAA29672 for ; Tue, 10 Apr 2001 14:17:06 -0700 (PDT) Mime-Version: 1.0 Message-Id: In-Reply-To: <3AD32927.31A2AC32@issi.unibe.ch> References: <3AD2FF2F.479F9DDF@york.ac.uk> <3AD32927.31A2AC32@issi.unibe.ch> Date: Tue, 10 Apr 2001 14:17:03 -0700 To: chemistry@ccl.net From: Eric Scerri Subject: seeking philosophical/discursive/historical articles on DFT Content-Type: text/plain; charset="us-ascii" ; format="flowed" Dear CCL' ers, I wonder whether anyone can point me to philosophical or mainly discursive accounts of the nature of density functional methods in computational chemistry. I am also interested in accounts of the historical development of the field. I have a number of conceptual issues which I am trying to resolve while in the process of writing an article. I would be interested in review articles and/or books or even unpublished material by members of this list. In addition anyone willing to discuss these issues with me is invited to contact me off list. Finally, for those interested in this general area I would recommend the very clear article on self-consistent field methods by Peter Gill in the Encyclopedia of Computational Chemistry edited by von Rague Schlyer. thanks in advance, eric scerri -- Dr. Eric Scerri , UCLA, Department of Chemistry & Biochemistry, 607 Charles E. Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri@chem.ucla.edu tel: 310 206 7443 fax: 310 206 2061 Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html Editor of Foundations of Chemistry http://www.wkap.nl/journalhome.htm/1386-4238 Also see International Society for the Philosophy of Chemistry http://www.georgetown.edu/earleyj/ISPC.html From chemistry-request@server.ccl.net Tue Apr 10 20:01:46 2001 Received: from cranc02.cra.canon.com ([205.227.186.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3B01j002622 for ; Tue, 10 Apr 2001 20:01:45 -0400 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2653.19) id ; Tue, 10 Apr 2001 12:05:05 -0700 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832067E54@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: Photonics West 2002 Call for Papers Date: Tue, 10 Apr 2001 12:05:04 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" To all CCL members: This is a note inviting you to participate a the Photonics West 2002 Symposium's conference on Integrated Optics VI: Devices, Materials, and Technologies this coming January, in San Jose, California. While this may not seem to deal directly with molecular modeling, there is interest in presentations concerning modeling as it applies to light emitting device development (as well as any research in application of this theory that you may have). This international symposium gives you the chance to show your research in the field of light emitting devices, materials and integrated optics to scientists and industry leaders from around the world. If you have any interest or any questions that you would like to ask, please let me know, or see our websites: http://spie.org/Conferences/Calls/02/pw/ Call for Papers: http://spie.org/Conferences/Calls/02/pw/confs/OE01.html I hope to hear from you soon. Travis Thoms Research Associate Canon R&D Center Americas. inc. Telephone: 1-408-468-2864 Facsimile:1-408-468-2810 tthoms@cra.canon.com