From chemistry-request@ccl.net Fri Aug 22 12:21:19 2003 Received: from glaurung.gpcc.itd.umich.edu (glaurung.gpcc.itd.umich.edu [141.211.2.181]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MGLJYj025297 for ; Fri, 22 Aug 2003 12:21:19 -0400 Received: from rygar.gpcc.itd.umich.edu (rygar.gpcc.itd.umich.edu [141.211.2.202]) by glaurung.gpcc.itd.umich.edu (8.9.3p2/4.3-mailhub) with ESMTP id MAA02615 for ; Fri, 22 Aug 2003 12:21:05 -0400 (EDT) Received: from localhost (scai@localhost) by rygar.gpcc.itd.umich.edu (8.9.3p2/5.1-client) with ESMTP id MAA02674 for ; Fri, 22 Aug 2003 12:21:05 -0400 (EDT) Precedence: first-class Date: Fri, 22 Aug 2003 12:21:05 -0400 (EDT) From: Sheng Cai X-X-Sender: scai$at$rygar.gpcc.itd.umich.edu To: chemistry$at$ccl.net Subject: curvilinear step not converged in G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers I am runing OPT jobs (on a peptide with a few water molecules bound) with Gaussian98. I used some constrains on water (fixed distances, angles, etc) to fix the position of water. Whenever I used these constrains, I got error message "Curvilinear step not converged, Error imposing constaraints" and the jobs stoped before the first SCF. I tried many different constraints (I need the position of water fixed), but none of them work. Does anybody know how to solve this problem? Thanks. Sincerely Sheng Cai Biophysics Research Division University of Michigan email: scai$at$umich.edu From chemistry-request@ccl.net Fri Aug 22 04:11:44 2003 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7M8BbYj014773 for ; Fri, 22 Aug 2003 04:11:39 -0400 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Fri, 22 Aug 2003 09:11:30 +0100 Date: Fri, 22 Aug 2003 09:11:30 +0100 Message-ID: <3F335BC00000A47E^at^hawk.dcu.ie> In-Reply-To: From: noel.oboyle2^at^mail.dcu.ie Subject: RE: CCL:software for extracting first solvent shell To: "Irene Newhouse" Cc: chemistry^at^ccl.net MIME-Version: 1.0 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 h7M8BjYj014778 Hello again, Please find attached the first and last tcl script I've ever written. This sort of script only works with the latest version of Hyperchem (I think). You can open the script with Notepad to see how it works and to change some of the built-in parameters. The script assumes the solute molecule is molecule 1, and that every other molecule is solvent. It defines the first solvation shell as every solvent molecule with an atom within 3 Angstroms of an atom of the solute molecule. I invented that definition so feel free to change that value. To 'run' the script, you just go to Script/Open Script/File of Type Tcl. Oh oh, I've just noticed - the script only works for solvent molecules with three atoms. You should change the number 3 in the following line to the number of atoms in each solvent molecule. while { $j <= 3 } { Tell me if you have any problems, Noel >-- Original Message -- >From: "Irene Newhouse" >To: noel.oboyle2^at^mail.dcu.ie >Subject: RE: CCL:software for extracting first solvent shell >Date: Thu, 21 Aug 2003 06:42:51 -1000 > > >Well, first off, I'd like to have a LOOK at it, so your script sounds just > >like what I'd like. My molecule destabilizes the solvent I'm using, you > >see, so there's some hope that looking at the first solvent shell may lead > >to some sort of insight. > >Yes, Hyperchem will open pdb files. Correctly if they have CONECT records, > >as isolated atoms if not. My solute/solvent files don't contain CONECT >records, but once I've saved the results, I can look at them with VMD or > >PyMol, which can draw bonds w/out CONECT records. > >Thanks a lot! > >Irene > >>Hello >> >>What is it exactly you wish to do with the shell when you find it? >> >>I wrote a script for Hyperchem 7 (available free for 30-days) which selects >>the first solvation shell. You may need to modify it for your purposes (I >>can help). Hyperchem (I think) will open .pdb files. >> >>When the shell is selected, you can display only the shell, the shell plus >>the molecule, etc. You could also remove all the other solvent molecules >>and save the file. >> >>Like I said, if this is sufficient I can help. >> >>Noel >> >> >-- Original Message -- >> >Date: Wed, 20 Aug 2003 11:16:54 -1000 >> >From: Irene Newhouse >> >To: chemistry^at^ccl.net >> >Subject: CCL:software for extracting first solvent shell >> > >> > >> >I'm interested in examining the first solvent shell around a solute in >> >simulation snapshot files; mine happen to be in pdb format. Can anyone >> >point me toward software that does this [preferably free or cheap]? >> > >> >Thanks! >> >Irene Newhouse >> > Noel O'Boyle Han Vos Research Group School of Chemical Sciences Dublin City University http://www.dcu.ie/~chemist/Staffpages/han_vos.htm From chemistry-request@ccl.net Fri Aug 22 09:47:37 2003 Received: from gems.uia.ac.be (hgems.uia.ac.be [143.169.254.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MDlaYj021624 for ; Fri, 22 Aug 2003 09:47:37 -0400 Received: from uia.ua.ac.be (pcschc1.uia.ac.be [143.169.6.6]) by gems.uia.ac.be (8.12.9/8.12.3) with ESMTP id h7MDlYa7014332 for ; Fri, 22 Aug 2003 15:47:34 +0200 (MET DST) Message-ID: <3F462052.A314613E^at^uia.ua.ac.be> Date: Fri, 22 Aug 2003 15:53:23 +0200 From: Roel Hoefnagels X-Mailer: Mozilla 4.6 [en-gb] (WinNT; I) X-Accept-Language: en-GB,en,en-* MIME-Version: 1.0 To: ccl Subject: casscf one elctron symbolic density matrix Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Flag: NO X-Spam-Status: Not checked, trusted sender X-Scanned-By: MIMEDefang 2.33 Hi, A question about a CASSCF output: Is the final one electron symbolic density matrix about the ground state, the first excited state or averaged? I am doing casscf(4,4,nroot=3,stateaverage) with gaussian98. Thanks in advance, Roel Hoefnagels University of Antwerpen Belgium roelh^at^uia.ua.ac.be From chemistry-request@ccl.net Fri Aug 22 06:48:30 2003 Received: from camdmail01.cam.accelrys.com (vpn.cam.accelrys.com [192.190.183.254]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MAmNYj017904 for ; Fri, 22 Aug 2003 06:48:29 -0400 To: chemistry|at|ccl.net Subject: 7th European Catalyst User Group Meeting MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0.1 February 07, 2003 Message-ID: From: Konstantin Poptodorov Date: Fri, 22 Aug 2003 10:48:16 +0000 X-MIMETrack: Serialize by Router on camdmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 22/08/2003 10:48:28, Serialize complete at 22/08/2003 10:48:28 Content-Type: multipart/alternative; boundary="=_alternative 003B5A4C80256D8A_=" This is a multipart message in MIME format. --=_alternative 003B5A4C80256D8A_= Content-Type: text/plain; charset="US-ASCII" On behalf of Dave Marriott, AstraZeneca, Charnwood, UK - - - - - - - - - - - - - - - - Hello, This is to announce the upcoming 7th European Catalyst User Group Meeting to be hosted by Dr Dave Marriott and Dr Andy Davis, at AstraZeneca, located at Charnwood, UK. This meeting will be held on Tuesday October 28th, 2003 at this venue. Registration and agenda for this event has been posted at the URL below: http://www.accelrys.com/usergroups/catalyst/2003/eu/index.html The agenda is still being updated as more speakers are added to the list. The past success of these meetings has been based on the diverse scientific contributions from the Catalyst user community and invited speakers. Please register for this event so that we can determine the numbers of attendees and speakers, and continue the successful tradition of the Catalyst UGM. An important aspect of this meeting will be discussions centred on (a) in-depth overview of the major changes within the Catalyst 4.8 release, (b) Catalyst on Linux, SGI and IBM server platforms, (c) Accelrys' integrated modelling and simulation platform - Discovery Studio - and the migration plan for Catalyst, (d) new and future technologies within the Catalyst product line, and (e) input into future enhancements to the Catalyst program. As you can all see, there will be plenty of issues to discuss and it looks to be a very rewarding event for everyone coming. Thanks and looking forward to seeing many of you in Charnwood in October. Dave Marriott AstraZeneca - - - - - - - - - - - - - - - - --=_alternative 003B5A4C80256D8A_= Content-Type: text/html; charset="US-ASCII"
On behalf of Dave Marriott, AstraZeneca, Charnwood, UK

- - - - - - - - - - - - - - - -

Hello,

This is to announce the upcoming 7th European Catalyst User Group Meeting to be hosted by Dr Dave Marriott and Dr Andy Davis, at AstraZeneca, located at Charnwood, UK. This meeting will be held on Tuesday October 28th, 2003 at this venue.  Registration and agenda for this event has been posted at the URL below:

http://www.accelrys.com/usergroups/catalyst/2003/eu/index.html

The agenda is still being updated as more speakers are added to the list. The past success of these meetings has been based on the diverse scientific contributions from the Catalyst user community and invited speakers. Please register for this event so that we can determine the numbers of attendees and speakers, and continue the successful tradition of the Catalyst UGM.

An important aspect of this meeting will be discussions centred on (a) in-depth overview of the major changes within the Catalyst 4.8 release, (b) Catalyst on Linux, SGI and IBM server platforms, (c) Accelrys' integrated modelling and simulation platform - Discovery Studio - and the migration plan for Catalyst, (d) new and future technologies within the Catalyst product line, and (e) input into future enhancements to the Catalyst program.  As you can all see, there will be plenty of issues to discuss and it looks to be a very rewarding event for everyone coming.

Thanks and looking forward to seeing many of you in Charnwood in October.

Dave Marriott
AstraZeneca

- - - - - - - - - - - - - - - -
--=_alternative 003B5A4C80256D8A_=-- From chemistry-request@ccl.net Fri Aug 22 13:35:04 2003 Received: from hotmail.com (bay7-f83.bay7.hotmail.com [64.4.11.83]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MHZ3Yj026950 for >ccl.net>; Fri, 22 Aug 2003 13:35:04 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Fri, 22 Aug 2003 10:35:02 -0700 Received: from 63.197.88.19 by by7fd.bay7.hotmail.msn.com with HTTP; Fri, 22 Aug 2003 17:35:02 GMT X-Originating-IP: [63.197.88.19] X-Originating-Email: [gscottweston<>hotmail.com] From: "Grady Scott Weston" >hotmail.com> To: chemistry<>ccl.net Subject: Spartan vs. Jaguar for DFT Date: Fri, 22 Aug 2003 10:35:02 -0700 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: >hotmail.com> X-OriginalArrivalTime: 22 Aug 2003 17:35:02.0957 (UTC) FILETIME=[B7EBADD0:01C368D3] CCLers, Has anyone done (or seen) any head-to-head comparisons between Spartan and Jaguar for DFT calculations on standard Linux boxes? Thanks, Scott Weston _________________________________________________________________ MSN 8: Get 6 months for $9.95/month http://join.msn.com/?page=dept/dialup From chemistry-request@ccl.net Fri Aug 22 14:02:50 2003 Received: from mailhost1.tudelft.nl (mailhost1.tudelft.nl [130.161.180.15]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MI2nYj027419 for ; Fri, 22 Aug 2003 14:02:49 -0400 Received: from 127.0.0.1 (localhost [127.0.0.1]) by rav.antivirus (Postfix) with SMTP id 75D541E84 for ; Fri, 22 Aug 2003 20:02:44 +0200 (CEST) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by mailhost1.tudelft.nl (Postfix) with ESMTP id 2B3531DD5 for ; Fri, 22 Aug 2003 20:02:44 +0200 (CEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); 22 Aug 03 20:02:47 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); 22 Aug 03 20:02:45 +0200 From: "Martijn Zwijnenburg" Organization: Delft University of Technology (TNW-DCT) To: chemistry=at=ccl.net Date: Fri, 22 Aug 2003 20:02:41 +0200 MIME-Version: 1.0 Subject: ccl: TD/G98 and CIS wavefunction symmetry could not be determined. Message-ID: <3F4676DB.14827.108CD881@localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.11) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Hi, I'm doing time dependent DFT in g98 using the TD keyword and the calculation seem to finish fine. However, there seems to be a problem with determining the symmetry of the wavefunctions of the excited states. For every excited state the program reports: CIS wavefunction symmetry could not be determined. Excited State 1: Triplet-?Sym 3.3120 eV 374.35 nm f=0.0000 105 ->106 0.70550 Is this normal, and if not how should I fix it? The header of my input file looks like this: %chk=Si7O14_TD #P trackio # GFINPUT IOP(6/7=3) # TD(50-50,Nstates=4) # B3LYP/6-31G* # SCF(restart,tight,maxcycle=200) # density=current # fcheck=all # guess=check # symm=loose # integral(grid=ultrafine) Gaussian job Si7O14_TD 0 1 Thanx in advance, Martijn -------------------------------------------------------------- ----------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg=at=tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@ccl.net Fri Aug 22 13:54:45 2003 Received: from bureau6.utcc.utoronto.ca (bureau6.utcc.utoronto.ca [128.100.132.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MHsjYj027296 for ; Fri, 22 Aug 2003 13:54:45 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1435]) by bureau6.utcc.utoronto.ca with SMTP id <464498-11507>; Fri, 22 Aug 2003 13:42:07 -0400 From: "William Wei" To: "CCLers" Subject: Open Babel with g98 Date: Fri, 22 Aug 2003 13:42:59 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2727.1300 Hi Friends, I am trying to get the molecular configurations during Gaussian optimizations using open babel. Babel can get them and transfer (g94) to sybyl mol2 file, but the molecules are 2-D, the connections are not correct. But seems Open babel donot support g98 output file as its' input? Please tell me I am wrong, and give me a suggestion. I really need the different configurations of the molecules, like the "SCAN" in Gaussian. Thank you and have a good day, William PS. I am still trying the other ways. ------------------------- William Wei Molecular Design and Information Technology (MDIT) center Faculty of Pharmacy, University of Toronto 19 Russell Street, Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william.wei=at=utoronto.ca william=at=phm.utoronto.ca From chemistry-request@ccl.net Fri Aug 22 13:51:51 2003 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MHpoYj027248 for ; Fri, 22 Aug 2003 13:51:51 -0400 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Fri, 22 Aug 2003 14:53:42 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56BAD-.at.-correio.cetem.gov.br> From: Ian Hovell To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?= Subject: CCL: MP2 Freq memory problem Date: Fri, 22 Aug 2003 14:53:42 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear CCLers, I'm sorry if this is going over old ground for many of you. The following edited GW98 output shows a failed MP2 Freq analysis claiming lack of memory and/or disk space where according to me I have plenty of space and memory (25GB and 780 MB). I'm I doing something wrong here and what would be the minimum windows based machine configuartion for this stubbon molecule. TIA Ian %chk=propylbenzene radical1.chk %mem=9MW %nproc=1 Will use up to 1 processors via shared memory. %rwf=a.rwf,236MW,b.rwf,236MW,c.rwf,236MW,d.rwf,236MW,e.rwf,236MW,f.rwf,236MW Default route: MaxDisk=25GB ----------------------------------------------- # freq=noraman ump2/6-31+g(d) geom=connectivity ----------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=4/2; 8/6=3,8=1,10=1,19=11,23=2,27=-939524096,30=-1/1; 9/15=3,16=-3,27=-939524096/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,23=2,27=-939524096,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------- propylbenzene radical ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 1.39852 C 2 1.4032 1 120.91975 C 3 1.40339 2 118.44627 1 -0.30121 0 C 4 1.39839 3 120.92068 2 0.32748 0 C 1 1.3989 2 120.05045 3 0.37461 0 H 1 1.08846 2 119.86509 3 -179.63861 0 H 2 1.09018 1 119.68215 6 179.67626 0 H 4 1.09028 3 119.42579 2 179.54814 0 H 5 1.08846 4 119.87177 3 179.59903 0 H 6 1.08806 1 120.19419 2 -179.84125 0 C 3 1.50618 2 120.71153 1 -176.73938 0 H 12 1.09828 3 109.7884 2 -149.09095 0 H 12 1.09717 3 109.85076 2 -31.68602 0 C 12 1.53862 3 111.7057 2 89.62474 0 H 15 1.09756 12 109.1265 3 -58.45023 0 H 15 1.10366 12 108.06691 3 56.02172 0 C 15 1.49185 12 112.90762 3 178.61052 0 H 18 1.08362 15 121.20449 12 152.42788 0 H 18 1.08472 15 120.30301 12 -39.04474 0 ---------------Cut----------------------Cut-------------------- There are 193 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 193 basis functions 332 primitive gaussians 33 alpha electrons 32 beta electrons nuclear repulsion energy 400.4988053437 Hartrees. One-electron integrals computed using PRISM. NBasis= 193 RedAO= T NBF= 193 NBsUse= 192 1.00D-04 NBFU= 192 Projected INDO Guess. of initial guess= 0.7590 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Restarting incremental Fock formation. SCF Done: E(UHF) = -347.185140465 A.U. after 23 cycles Convg = 0.7367D-08 -V/T = 2.0018 S**2 = 0.7627 Annihilation of the first spin contaminant: S**2 before annihilation 0.7627, after 0.7501 Range of M.O.s used for correlation: 10 192 NBasis= 193 NAE= 33 NBE= 32 NFC= 9 NFV= 0 NROrb= 183 NOA= 24 NOB= 23 NVA= 159 NVB= 160 **** Warning!!: The largest alpha MO coefficient is 0.12935817D+03 **** Warning!!: The largest beta MO coefficient is 0.13628298D+03 Not enough disk for semidirect, minimum= 13896525 Not enough memory for fully direct, minimum= 4191877. Not enough resources for E2 calculation. Error termination via Lnk1e in C:\G98W\l906.exe. Job cpu time: 0 days 0 hours 17 minutes 14.0 seconds. File lengths (MBytes): RWF= 2513 Int= 0 D2E= 0 Chk= 7 Scr= 1 Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Cijncia e da Tecnologia- MCT Avenida Ipj, No 900 - Cidade Universitaria Ilha do Fundco Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell-.at.-cetem.gov.br From chemistry-request@ccl.net Fri Aug 22 15:34:09 2003 Received: from parker.howard.edu ([138.238.147.154]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MJY9Yj028867 for ; Fri, 22 Aug 2003 15:34:09 -0400 Received: by PARKER with Internet Mail Service (5.5.2653.19) id ; Fri, 22 Aug 2003 15:33:44 -0400 Message-ID: From: "Ferber, Steven D" To: "'CHEMISTRY!at!ccl.net'" Subject: re: CCL:curvilinear step not converged in G98 Date: Fri, 22 Aug 2003 15:33:41 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain The problem is you need to have your input in redundant internal coordinate in order for the "freeze" option to work in the Geom(modredundant) keyword. A trick I've found works is to perform a 1-step "Optimization" in order to generate such coordinates, written to a checkpoint file which can then be used to start-up your real optimization. < Opt(MaxCycle=1) > Steven Ferber Howard University Chemistry (Doctoral candidate) sferber!at!howard.edu 202/806-4231 From chemistry-request@ccl.net Fri Aug 22 18:32:14 2003 Received: from marconi.rtp.epa.gov (marconi.rtp.epa.gov [134.67.208.99]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7MMWDYj031594 for ; Fri, 22 Aug 2003 18:32:14 -0400 Received: from epahub11.rtp.epa.gov (epahub11.rtp.epa.gov [134.67.213.52]) by epamail.epa.gov (PMDF V5.2-33 #42056) with ESMTP id <0HK1007XCL910B/at/epamail.epa.gov> for chemistry/at/ccl.net; Fri, 22 Aug 2003 18:31:49 -0400 (EDT) Date: Fri, 22 Aug 2003 18:31:38 -0400 From: Fan.Huajun/at/epamail.epa.gov Subject: calculated H-Bond energy To: chemistry/at/ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.0.9a January 7, 2002 Content-type: text/plain; charset=us-ascii X-MIMETrack: Serialize by Router on EPAHUB11/USEPA/US(Release 5.0.9a |January 7, 2002) at 08/22/2003 06:31:48 PM Hi, I was wondering if anyone has a good reference to a calculated H-Bond energies, say using DFT methods (B3lyp etc with relative decent basis set). Many thanks. Have a good weekend. huajun