From allouche@piimsdm11.univ-mrs.fr Thu Feb 5 03:09:56 1998 Received: from piimsdm11.univ-mrs.fr for allouche@piimsdm11.univ-mrs.fr by www.ccl.net (8.8.3/950822.1) id CAA00045; Thu, 5 Feb 1998 02:28:06 -0500 (EST) Received: from piimsdm11.univ-mrs.fr (localhost [127.0.0.1]) by piimsdm11.univ-mrs.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id IAA00100 for ; Thu, 5 Feb 1998 08:46:47 +0100 Sender: allouche@piimsdm11.univ-mrs.fr Message-ID: <34D96E67.41C6@piimsdm11.univ-mrs.fr> Date: Thu, 05 Feb 1998 08:46:47 +0100 From: Allouche Alain Organization: PIIM - UMR6633 X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: G:Normal Coordinate Analysis Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Parthi, You can have a look at my ftp anonymous piimsdm11.univ-mrs.fr REDONG.tar.Z in directory /pub it correspond to my paper Spectrochim.Acta 49A (1993) 571. Alain -- PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | ALLOUCHE Alain | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 541 | | 13397 Marseille Cedex 20 - France | | | | Tel : (33) 4.91.28.85.76 | | Fax : (33) 4.91.63.65.10 | | allouche@piimsdm11.univ-mrs.fr / |_______________________________________/ From David.DeVito@chiphy.unige.ch Thu Feb 5 06:09:56 1998 Received: from sc2a.unige.ch for David.DeVito@chiphy.unige.ch by www.ccl.net (8.8.3/950822.1) id FAA00629; Thu, 5 Feb 1998 05:26:36 -0500 (EST) Received: from PCC2340E.unige.ch ([129.194.52.14]) by sc2a.unige.ch (PMDF V5.1-10 #10385) with SMTP id <01IT7WC9CSKY000KF1@sc2a.unige.ch> for chemistry@www.ccl.net; Thu, 5 Feb 1998 11:26:35 MET Date: Thu, 05 Feb 1998 11:27:04 +0100 From: David De Vito Subject: Basis set error for the Rhodium To: chemistry@www.ccl.net Message-id: <001c01bd3220$9ab2e700$0e34c281@PCC2340E.unige.ch> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 X-Priority: 3 Hello ! I have tried to download the basis set DZVP for the rhodium atom and I have found that the d orbitals are missing on the European mirror site for the "EMSL Gaussian Basis Set Order support". The correct (I hope) basis set can nevertheless be found at the American site at the address http://www.emsl.pnl.gov:2080/forms/basisform.html Best regards, D. De Vito. **************************************************************** D. De Vito Department of Physical Chemistry Group of Prof. Weber (Computational Chemistry) University of Geneva Office 106 - Sciences II 30, Quai Ernest-Ansermet 1211 Geneva 4 / Switzerland +4122 / 702.65.35 (Office) +4179 / 310.05.76 (Mobile) +4122 / 733.38.35 (Home) http://lcta/~devito (Personal Page) http://www.unige.ch/sciences/chimie (Web Master) **************************************************************** From pang@iris.chem.cuhk.edu.hk Thu Feb 5 08:09:58 1998 Received: from iris.chem.cuhk.edu.hk for pang@iris.chem.cuhk.edu.hk by www.ccl.net (8.8.3/950822.1) id IAA01158; Thu, 5 Feb 1998 08:04:45 -0500 (EST) Received: by iris.chem.cuhk.edu.hk (940816.SGI.8.6.9/940406.SGI.AUTO) id VAA08839; Thu, 5 Feb 1998 21:05:46 +0800 Date: Thu, 5 Feb 1998 21:05:32 +0800 (HKT) From: Pang Siu Kwong To: chemistry@www.ccl.net Subject: Difference of HOMO of water molecule calculated by HF, MP2, and DFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! I have used the 4-31G for calculation of HOMO of water. HF, MP4(SDQ) and DFT(BP86) are tried. I found that the results of HF and MP4(SDQ) are near the same. However, the result of DFT is around half of those of HF and MP4(SDQ). Why? Thank you for your kindly attention. Patrick Pang From HILAL2@FRCU.EUN.EG Thu Feb 5 09:09:58 1998 Received: from FRCU.EUN.EG for HILAL2@FRCU.EUN.EG by www.ccl.net (8.8.3/950822.1) id IAA01293; Thu, 5 Feb 1998 08:19:09 -0500 (EST) From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V5.1-9 #20502) id <01IT84BJ56B4000580@FRCU.EUN.EG> for chemistry@www.ccl.net; Thu, 5 Feb 1998 15:20:40 +0200 Date: Thu, 05 Feb 1998 15:20:38 +0200 Subject: benzoyl azide To: chemistry@www.ccl.net, CHEMISTRY@www.ccl.net Message-id: <01IT84BJ7UR6000580@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@www.ccl.net" >CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Dear CCL I would appreciate greatly if any one knows some of the information about benzoyl azide and its derevatives such as energetic properties and biological activities or even experemintal data. thanks a lot From jkl@ccl.net Thu Feb 5 10:43:07 1998 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id KAA02058; Thu, 5 Feb 1998 10:40:47 -0500 (EST) Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by bedrock.ccl.net (8.8.6/8.8.6/OSC 1.0) with ESMTP id KAA06813; Thu, 5 Feb 1998 10:40:46 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id KAA08890; Thu, 5 Feb 1998 10:40:43 -0500 (EST) Date: Thu, 5 Feb 1998 10:40:43 -0500 (EST) Message-Id: <199802051540.KAA08890@krakow.ccl.net> To: chemistry@www.ccl.net Subject: Pharmacopeia, Inc. Announces Agreement to Acquire MSI Cc: jkl@ccl.net Pharmacopeia, Inc. Announces Agreement to Acquire Molecular Simulations Inc.; Combination Will Create Unique Platform For Accelerated Drug Discovery http://biz.yahoo.com/prnews/980204/nj_pharmac_1.html Jan Labanowski jkl@ccl.net From jkl@ccl.net Thu Feb 5 10:43:22 1998 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id KAA02058; Thu, 5 Feb 1998 10:40:47 -0500 (EST) Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by bedrock.ccl.net (8.8.6/8.8.6/OSC 1.0) with ESMTP id KAA06813; Thu, 5 Feb 1998 10:40:46 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id KAA08890; Thu, 5 Feb 1998 10:40:43 -0500 (EST) Date: Thu, 5 Feb 1998 10:40:43 -0500 (EST) Message-Id: <199802051540.KAA08890@krakow.ccl.net> To: chemistry@www.ccl.net Subject: Pharmacopeia, Inc. Announces Agreement to Acquire MSI Cc: jkl@ccl.net Pharmacopeia, Inc. Announces Agreement to Acquire Molecular Simulations Inc.; Combination Will Create Unique Platform For Accelerated Drug Discovery http://biz.yahoo.com/prnews/980204/nj_pharmac_1.html Jan Labanowski jkl@ccl.net From schiffer@h1tw0036.hoechst.com Thu Feb 5 10:51:42 1998 Received: from mailgate.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id KAA02051; Thu, 5 Feb 1998 10:39:43 -0500 (EST) Received: by mailgate.hoechst.com id QAA25873; Thu, 5 Feb 1998 16:42:43 +0100 Received: from unknown(134.81.76.36) by mailgate id sma025433; Thu Feb 5 16:37:37 1998 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id QAA15478; Thu, 5 Feb 1998 16:30:56 +0100 Message-ID: <34D9DB08.41C6@h1tw0036.hoechst.com> Date: Thu, 05 Feb 1998 16:30:16 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Pang Siu Kwong CC: Computational Chemistry List Subject: Re: CCL:Difference of HOMO of water molecule calculated by HF, MP2, and DFT References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Pang Siu Kwong wrote: > > Hello! I have used the 4-31G for calculation of HOMO of water. HF, > MP4(SDQ) and DFT(BP86) are tried. I found that the results of HF and > MP4(SDQ) are near the same. However, the result of DFT is around half of > those of HF and MP4(SDQ). Why? > Thank you for your kindly attention. > > Patrick Pang Hi Patrick, HF and MPn must be the same ! Molecular orbitals does only exist in mean field theories like HF. Within HF the negative orbital energy of the HOMO is according to Koopman's theorem approximately equal to the ionization potential (IP) of the molecule ( within 10 % of the experimental value if approbiate basis sets are used ). DFT methods underestimate IPs by a large amount if calculated as negative HOMO energies. See e.g. U. Salzner et al., J. Comput. Chem. 18(15) (1997) 1943-1953. Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com From godbout@chad.scs.uiuc.edu Thu Feb 5 17:10:04 1998 Received: from chad.scs.uiuc.edu for godbout@chad.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id QAA07114; Thu, 5 Feb 1998 16:18:29 -0500 (EST) Received: from localhost (godbout@localhost) by chad.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id PAA16488; Thu, 5 Feb 1998 15:05:10 -0600 (CST) Date: Thu, 5 Feb 1998 15:05:10 -0600 (CST) From: Nathalie Godbout To: David De Vito cc: chemistry@www.ccl.net Subject: Re: CCL:G:Basis set error for the Rhodium In-Reply-To: <001c01bd3220$9ab2e700$0e34c281@PCC2340E.unige.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, In case you didn't find it at pnl or if you wanted to check these functions here is my version: # DZVP O-RHODIUM (633321/53211*/531+) 6 5 3 6 194399.5000000000 -0.0016557220 29173.2000000000 -0.0126592000 6630.9120000000 -0.0633416000 1869.1160000000 -0.2193329000 608.3513000000 -0.4641347000 209.9202000000 -0.3793139000 3 401.6496000000 -0.1124641000 48.6571200000 0.6320221000 20.7838600000 0.4423307000 3 38.3018700000 -0.2558484000 6.7034660000 0.8020183000 3.0313650000 0.3409033000 3 5.7142600000 0.3090720000 1.2196850000 -0.7913780000 0.5131544000 -0.3956822000 2 0.7792284000 0.1731067000 0.1052762000 -0.6552429000 1 0.0394174000 1.0000000000 5 2807.5200000000 -0.0076444680 663.5760000000 -0.0585284000 211.9429000000 -0.2409256000 76.6776200000 -0.5081233000 29.0603000000 -0.3562086000 3 117.8644000000 0.0241240700 13.7192200000 -0.4969291000 5.1161390000 -0.5776992000 2 2.1636270000 0.3979395000 0.9017759000 0.5361914000 1 0.3647145000 1.0000000000 1 0.0882000000 1.0000000000 5 263.3566000000 -0.0142686300 77.3886400000 -0.0990217900 28.1976500000 -0.3190027000 10.9766900000 -0.4999267000 4.2068090000 -0.3046989000 3 3.3322710000 0.2221471000 1.1672180000 0.5096083000 0.3733267000 0.4779061000 1 0.0924000000 1.0000000000 Let me know if you find they are differeent. Nathalie -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | -------------------------------------------- On Thu, 5 Feb 1998, David De Vito wrote: > Hello ! > > I have tried to download the basis set DZVP for the rhodium atom and I have > found that the d orbitals are missing on the European mirror site for the > "EMSL Gaussian Basis Set Order support". > > The correct (I hope) basis set can nevertheless be found at the American > site at the address > > http://www.emsl.pnl.gov:2080/forms/basisform.html > > > Best regards, D. De Vito. > > > **************************************************************** > > D. De Vito > Department of Physical Chemistry > Group of Prof. Weber (Computational Chemistry) > University of Geneva > Office 106 - Sciences II > 30, Quai Ernest-Ansermet > 1211 Geneva 4 / Switzerland > +4122 / 702.65.35 (Office) > +4179 / 310.05.76 (Mobile) > +4122 / 733.38.35 (Home) > http://lcta/~devito (Personal Page) > http://www.unige.ch/sciences/chimie (Web Master) > > **************************************************************** > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: David.DeVito@chiphy.unige.ch > -- Original Sender From: Address: David.DeVito@chiphy.unige.ch > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From norge@karin.fmq.uh.edu.cu Thu Feb 5 20:10:06 1998 Received: from fax.ceniai.inf.cu for norge@karin.fmq.uh.edu.cu by www.ccl.net (8.8.3/950822.1) id TAA08066; Thu, 5 Feb 1998 19:22:01 -0500 (EST) Received: from ceniai.inf.cu by fax.ceniai.inf.cu with esmtp (Smail3.2) id m0y0avs-000NdnC; Thu, 5 Feb 1998 18:42:12 -0500 (CST) Received: from fmq.uh.edu.cu by ceniai.inf.cu with bsmtp (Smail3.2) id m0y0b3M-000ArSC; Thu, 5 Feb 1998 18:49:56 -0500 (CST) Received: from ffserver by ffuh with smtp (Smail3.1.29.1 #23 fisuh.fmr.uh.cu ) id m0y0X1h-000PzXC; Thu, 5 Feb 98 14:31 CST Received: from karin.fmq.uh.edu.cu by ffserver with smtp (Smail3.1.29.1 #1 fisuh.fmq.uh.edu.cu ) id m0y0Wtj-0004q9C; Thu, 5 Feb 98 14:23 CST Received: from localhost (norge@localhost) by karin.fmq.uh.edu.cu (8.8.6/8.8.6) with SMTP id OAA10001 for ; Thu, 5 Feb 1998 14:36:52 -0500 Date: Thu, 5 Feb 1998 14:36:51 -0500 (CST) From: Norge Cruz Hernández To: chemistry@www.ccl.net Subject: about IMSL library Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit Hi, I have some problem using one of the mathematical routine of IMSL. Does anybody could tel me the address e-mail to ask about ? Best regard Norge