From chemistry-request@server.ccl.net Mon Oct 16 02:58:31 2000 Received: from vanadium.chem.tu-berlin.de (root@vanadium.chem.TU-Berlin.DE [130.149.42.121]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA27385 for ; Mon, 16 Oct 2000 02:58:30 -0400 From: kochw@vanadium.chem.tu-berlin.de Received: (from kochw@localhost) by vanadium.chem.tu-berlin.de (8.9.3/8.9.3) id IAA09202 for chemistry@ccl.net; Mon, 16 Oct 2000 08:55:10 GMT Message-Id: <200010160855.IAA09202@vanadium.chem.tu-berlin.de> Subject: DFT books To: chemistry@ccl.net Date: Mon, 16 Oct 2000 08:55:10 +0000 (GMT) X-Mailer: ELM [version 2.5 PL1] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, Max Holthausen and I wrote a book which appeared in February 2000, which should match your needs: Wolfram Koch and Max C. Holthausen A Chemist's Guide to Density Functional Theory Wiley-VCH, Weinheim (2000) ISBN 3-527-29918-1 Hope this helps, Wolfram > > Hello CCLers, > > Can anyone of you suggest an introduction to DFT suitable for advanced > undergraduates (texts, references, websites) This is mainly for students > to get a "working idea" for DFT. > > Thanx to all of you in anticipation. Happy Friday the 13th! > > Goutam Das > Research Scientist > BetzDearborn Division of Hercules > The Woodlands, TX 77380 > 281.367.6201 ext 425 > > > -= 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 Mon Oct 16 07:55:23 2000 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 HAA29536 for ; Mon, 16 Oct 2000 07:55:22 -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 NAA25852 for ; Mon, 16 Oct 2000 13:55:09 +0200 (METDST) Message-Id: <3.0.3.32.20001016135500.00a17480@mail.oslo.sintef.no> X-Sender: ole@mail.oslo.sintef.no X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Mon, 16 Oct 2000 13:55:00 +0200 To: chemistry@ccl.net Subject: Paramagnetic NMR Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hello everybody, we are studying a paramagnetic chromium molecule using DFT calculations and proton NMR experiments. There are some unresolved apparent discrepancies between the results, and one way out could involve calculating the NMR spectra as well as measuring them. However, I have not been able to find any software capable of calculating NMR spectra of open-shell molecules. Any help is gratefully appreciated. Best regards, Ole Swang ------------------------------------------------------------------- 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 ----------------- .-.. .- ..--- .- --.. ------------------------- DISCLAIMER: THE ABOVE DOES NOT REFLECT THE OFFICIAL VIEWS OF SINTEF UNLESS EXPLICITLY STATED TO DO SO. From chemistry-request@server.ccl.net Mon Oct 16 09:29:36 2000 Received: from snoopy.qc.ag-berlin.mpg.de (snoopy.qc.ag-berlin.mpg.de [141.20.73.58]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA29996 for ; Mon, 16 Oct 2000 09:29:36 -0400 Received: from qc.ag-berlin.mpg.de ([127.0.0.1]) by snoopy.qc.ag-berlin.mpg.de (8.10.2/8.10.2/SuSE Linux 8.10.0-0.3) with ESMTP id e9GDW5002399 for ; Mon, 16 Oct 2000 15:32:05 +0200 X-Authentication-Warning: snoopy.qc.ag-berlin.mpg.de: Host [127.0.0.1] claimed to be qc.ag-berlin.mpg.de Sender: mh@snoopy.qc.ag-berlin.mpg.de Message-ID: <39EB0355.2AE4C38D@qc.ag-berlin.mpg.de> Date: Mon, 16 Oct 2000 15:32:05 +0200 From: "Max C. Holthausen" Organization: HUB X-Mailer: Mozilla 4.74 [de] (X11; U; Linux 2.2.16 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: DFT Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Goutam, you might find a look at http://www.wiley-vch.de/books/tis/eng/3-527-29918-1.html interesting. Max -- --------------------------------------------------------------------- Dr. Max C. Holthausen Institut für Chemie Email: mh@qc.ag-berlin.mpg.de Humboldt Universität Phone: Int + (30) 20192 314 Jägerstr. 10/11 Fax: Int + (30) 20192 302 D-10117 Berlin, Germany --------------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Oct 16 10:09:58 2000 Received: from galileu.dqfex.ufpe.br (root@galileu.dqfex.ufpe.br [150.161.40.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30252 for ; Mon, 16 Oct 2000 10:09:39 -0400 Received: from dqfex.ufpe.br (arnobio2.dqf.ufpe.br [150.161.5.23]) by galileu.dqfex.ufpe.br (8.9.3/8.8.7) with ESMTP id MAA25960 for ; Mon, 16 Oct 2000 12:10:04 -0200 Message-ID: <39EB0048.6238AF62@dqfex.ufpe.br> Date: Mon, 16 Oct 2000 11:19:05 -0200 From: Mozart Pimentel X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Point charges calculation problem Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit We´re trying to run a gaussian 98 example (test092.com) of water with two charges points. The input is: ___________________________________ #p rhf/sto-3G charge scf=tight Water STO-3G + point charges Tight Gaussians 10000.0 0, 1 O 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.960000 H 0.905097 0.000000 -0.320000 1.0 1.0 1.0 2.0 10000.0 1.0 -1.0 1.0 2.5 10000.0 ___________________________________ We also tried using a large gaussian for point charges (1.0) and g98 gives the same error message on both tries: ________________________________________ Solvent DBF expansion not available. Error termination via Lnk1e in [/.../]g98/l307.exe ________________________________________ We tried running this job in G98W and G98 for unix in a sun solaris sparc workstation. Can someone help us solving this? Thanks Wallace Duarte Fragoso Departamento de Quimica Fundamental Universidade Federal de Pernambuco. From chemistry-request@server.ccl.net Mon Oct 16 10:30:45 2000 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30562 for ; Mon, 16 Oct 2000 10:30:45 -0400 Received: from hartree4.rug.ac.be (hartree4.rug.ac.be [157.193.91.12]) by mserv.rug.ac.be (8.9.3/8.9.3) with ESMTP id QAA01655 for ; Mon, 16 Oct 2000 16:30:31 +0200 (MET DST) Received: (from patrick@localhost) by hartree4.rug.ac.be (AIX4.2/UCB 8.7/8.7) id QAA08530; Mon, 16 Oct 2000 16:37:45 +0100 (NFT) Date: Mon, 16 Oct 2000 16:37:45 +0100 (NFT) From: Patrick Bultinck To: chemistry@ccl.net Subject: internal rotations 'disguised' as vibrations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, When carrying out calculations of thermodynamic parameters for metallo-organic species, I often get warnings in G98 output : Explicit consideration of x modes of freedom as vibrations may cause significant error. Looking at these modes I see they look like internal rotations. I believe these modes should be subtracted from the vibrational contribution to the thermal energy, but they should then be introduced in the rotational partition function, shouldn't they ? My question is : how do you more experienced computational chemists introduce them ? I know that there are formula for special cases, such as symmetric tops with two equal parts, or molecules with more symmetric tops attached to a rigid frame etc. My question is : is there a general way to remove these pseudo-vibrations, AND then to add them in some way to the partition function of rotation (where I feel they should belong). My question originates from a few complexes where I have very low modes, 10 cm^-1, where I see these 'vibrations' are in fact internal rotations. Best regards and thanks, Patrick Bultinck Ghent University Belgium From chemistry-request@server.ccl.net Mon Oct 16 10:58:27 2000 Received: from mail.rpi.edu (root@mail.rpi.edu [128.113.100.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30787 for ; Mon, 16 Oct 2000 10:58:27 -0400 Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail.rpi.edu (8.9.3/8.9.3) with SMTP id KAA427156; Mon, 16 Oct 2000 10:58:13 -0400 Message-ID: <39EB1655.56E3@rpi.edu> Date: Mon, 16 Oct 2000 10:53:09 -0400 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: chemistry@server.ccl.net, qsar_society@unil.ch Subject: Call for Papers: Artificial Intelligence in Computational Chemistry Symposium - ACS Spring 2001 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit ARTIFICIAL INTELLIGENCE IN COMPUTATIONAL CHEMISTRY SYMPOSIUM The ACS Division of Computers in Chemistry is sponsoring a symposium on the use of Artificial Intelligence in Computational Chemistry at the Spring ACS meeting in San Diego, CA. Presentations covering all uses of machine intelligence in computational chemistry will be welcomed, including machine learning, SVM, GA or Neural Network model building, ADME screening or datamining. For further information, please contact me at brenec@rpi.edu. Abstract submission should be made through the ACS OASys system at http://oasys.acs.org/oasys.htm Curt Breneman RPI Chemistry COMP Treasurer From chemistry-request@server.ccl.net Mon Oct 16 13:54:35 2000 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA31708 for ; Mon, 16 Oct 2000 13:54:34 -0400 Received: (from sharmay@localhost) by helix.nih.gov (8.11.0/8.11.0) id e9GHsJc11009033; Mon, 16 Oct 2000 13:54:19 -0400 (EDT) Date: Mon, 16 Oct 2000 13:54:19 -0400 From: Yugal Sharma To: chemistry@ccl.net Subject: NMR shielding tensor w/ Gamess? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am just getting started with Gamess, and am interested in comparing NMR shielding tensor calculations using Gaussian98 with results obtained from Gamess. However, it is not clear to me from reading the manual whether Gamess has a facility to do this. From within G98, the input file would look something like: $ RunGauss # HF/6-311G** NMR=GIAO Iop33(10=1) NOSYMM . [optimized geometry coordinates would go here] . I am not sure if I can generate an equivalent input file for Gamess, so as to compare the resulting NMR shielding tensor values for the same molecule using these different software. Is there somewhere anyone could point me to get more information? I've scoured the net and haven't come up with much. Or perhaps Gamess does not contain this functionality for calculation of NMR shielding tensor values? Thank you very much for your time. Best regards, Yugal From chemistry-request@server.ccl.net Mon Oct 16 18:06:36 2000 Received: from red.cachesoftware.com (root@[12.17.172.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA32704 for ; Mon, 16 Oct 2000 18:06:36 -0400 Received: from daveg.cachesoftware.com (DAVEG-LIFEBOOK.cachesoftware.com [192.168.110.12]) by red.cachesoftware.com (8.9.3/8.9.3/3) with ESMTP id PAA06219 for ; Mon, 16 Oct 2000 15:04:00 -0700 Message-Id: <4.3.0.20001016145428.00c79630@12.17.172.66> X-Sender: daveg@12.17.172.66 X-Mailer: QUALCOMM Windows Eudora Version 4.3 Date: Mon, 16 Oct 2000 15:05:06 -0700 To: chemistry@ccl.net From: David Gallagher Subject: Computer-Aided Chemistry Seminars Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_169004479==_.ALT" --=====================_169004479==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed New Computer-Aided Chemistry Seminars: Prediction of Physical, Chemical, and Biological Properties with Computer Aided Chemistry. (includes QSAR/QSPR and Reaction Modeling) October 23, 2000, 2pm, Wilmington, DE October 24, 2000, 10am, Philadelphia, PA November 29, 2000, 2pm, Palo Alto, CA November 30, 2000, 10am, San Diego, CA Abstract and information at: http://www.cachesoftware.com/news/seminars2000.shtml If you would like to be notified of future CAChe seminars in your area, please contact Heidi at hklein@cachesoftware.com or (1) 503 746 3603. These seminars are sponsored by Fujitsu. ----------------------------------------------------------- David Gallagher CAChe Group, Fujitsu Systems Business of America, Inc. 15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA Tel: 503 531 3600 Fax: 503 531 9966 www.cachesoftware.com ----------------------------------------------------------- --=====================_169004479==_.ALT Content-Type: text/html; charset="us-ascii"       New Computer-Aided Chemistry Seminars:

Prediction of Physical, Chemical, and Biological
   Properties with Computer Aided Chemistry.
  (includes QSAR/QSPR and Reaction Modeling)

    October 23, 2000, 2pm, Wilmington, DE
    October 24, 2000, 10am, Philadelphia, PA
    November 29, 2000, 2pm, Palo Alto, CA
    November 30, 2000, 10am, San Diego, CA

    Abstract and information at:
http://www.cachesoftware.com/news/seminars2000.shtml

  If you would like to be notified of future CAChe
  seminars in your area, please contact Heidi at
  hklein@cachesoftware.com or (1) 503 746 3603.
  These seminars are sponsored by Fujitsu.

-----------------------------------------------------------
David Gallagher <dgallagher@cachesoftware.com>
CAChe Group, Fujitsu Systems Business of America, Inc.
15244 NW Greenbrier Parkway, Beaverton, OR 97006-5733, USA
Tel: 503 531 3600  Fax: 503 531 9966  www.cachesoftware.com
----------------------------------------------------------- --=====================_169004479==_.ALT-- From chemistry-request@server.ccl.net Mon Oct 16 12:49:48 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 MAA31436 for ; Mon, 16 Oct 2000 12:49:48 -0400 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id MAA12237 for ; Mon, 16 Oct 2000 12:49:33 -0400 (EDT) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.3/8.9.3) id JAA11320; Mon, 16 Oct 2000 09:40:50 -0700 (PDT) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" Newsgroups: mlist.chemistry Subject: Re: CCL:DFT Date: Mon, 16 Oct 2000 09:38:52 -0700 Organization: California Institute of Technology, Pasadena Lines: 28 Message-ID: <39EB2F1C.CD063E5F@wag.caltech.edu> References: NNTP-Posting-Host: dhcp-26-202.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.75 [en] (Windows NT 5.0; U) X-Accept-Language: en There's a good book by J.M. Thijssen called "Computational Physics." Despite the title, it is a very good discussion of HF, DFT and other topics relevant to computational chemistry and materials science. Best I've seen in a while. Published by Cambridge University Press, ISBN: 0 521 57588 5 Goutam.Das@betzdearborn.com wrote: > Hello CCLers, > > Can anyone of you suggest an introduction to DFT suitable for advanced > undergraduates (texts, references, websites) This is mainly for students > to get a "working idea" for DFT. > > Thanx to all of you in anticipation. Happy Friday the 13th! > > Goutam Das > Research Scientist > BetzDearborn Division of Hercules > The Woodlands, TX 77380 > 281.367.6201 ext 425 > > -= 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 Mon Oct 16 15:04:02 2000 Received: from stillwater.cs.umt.edu (stillwater.cs.umt.edu [150.131.15.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA32036 for ; Mon, 16 Oct 2000 15:04:01 -0400 Received: from reimel.cs.umt.edu (reimel [150.131.15.44]) by stillwater.cs.umt.edu (8.9.3+Sun/8.9.3) with ESMTP id NAA22071 for ; Mon, 16 Oct 2000 13:04:01 -0600 (MDT) Received: from localhost (cabal@localhost) by reimel.cs.umt.edu (8.9.3+Sun/8.9.1) with ESMTP id NAA03930 for ; Mon, 16 Oct 2000 13:04:01 -0600 (MDT) X-Authentication-Warning: reimel.cs.umt.edu: cabal owned process doing -bs Date: Mon, 16 Oct 2000 13:04:01 -0600 (MDT) From: Clair W Cabal X-Sender: cabal@reimel To: chemistry@ccl.net Subject: programs for generation of topological indices Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII All, Please forgive me if this is a redundant request, but in reviewing the archives, I don't see much on this topic since 1995. I am in search of a stand alone program to generate a very large number of toplogical indices for chemical compounds. I know of, but am not familiar with MOLCONN-X, QuaSar-Descriptor and Dr. Basak's POLLY 2.3. A respondent to this query posed in 1995 mentioned a program called EMMA which could handle up to 2,000 descriptors, but I have not received a response to an inquiry about this from the developer at Moscow State University. I would appreciate any feedback about use of the above mentioned programs and any information about others that may have been developed more recently. Thank you. Clair Cabal Research Assistant Machine Learning Research Lab Department of Computer Science University of Montana Missoula, Montana email: cabal@cs.umt.edu fax: (406) 243-5139 From chemistry-request@server.ccl.net Mon Oct 16 18:58:12 2000 Received: from tigre.ucb.br (tigre.ucb.br [200.236.72.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA00165 for ; Mon, 16 Oct 2000 18:58:10 -0400 Received: from prg-quimica-02 (country.ucb.br [200.236.72.12]) by tigre.ucb.br (8.11.0/8.11.0-HS1) with SMTP id e9GLxlM12174 for ; Mon, 16 Oct 2000 20:59:47 -0100 Message-ID: <001401c037c4$82dfda00$02aa000a@prg-quimica-02.ucb.br> From: "Carlos Frederico" To: Subject: PM3 parameters for Pb Date: Mon, 16 Oct 2000 20:57:51 -0200 Hi all. Does anyone have the parameters for Pb or Pb+2 in the PM3d method? I'am using it in the Spartan PRO program and trying to model some complexes with it. Thanks in advance. Fred.