From chemistry-request@server.ccl.net Tue Jun 22 07:40:55 1999 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA15432 for ; Tue, 22 Jun 1999 07:40:54 -0400 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id OAA21363 for ; Tue, 22 Jun 1999 14:25:48 +0300 (EET DST) Date: Tue, 22 Jun 1999 14:25:47 +0300 (EET DST) From: John Kerkines To: chemistry@ccl.net Subject: SUMMARY: Images and Multimedia for Quantum Chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A couple of weeks ago I posted the following question: > Dear CCL members, > > Can anybody point me to any links or Internet Resources that have > available images, videos etc. regarding special topics in quantum > chemistry like, Hartree-Fock, CI, Basis Sets, etc. The responses were overwhelming! Thanks a lot to everybody who sent me links. Most links were associated with computational rather than pure quantum chemistry. Nevertheless, I was asked more than once to summarize to the list, so here it goes: First of all thanks for the links to: Mao from China Jolanta Latosinska Miroslava Culf Jean-Francois Truchon Mark Thompson Soaring Bear Instead of quoting each one of the replies, I created a small summary: >From all of the links, I found two which I consider the best: o Kent Wilson's Group Home Page http://www-wilson.ucsd.edu/ ...which I think is the best regarding undergraduate level physical and general chemistry (lots of images, videos etc.) o Mike Colvin's Introduction to Quantum Chemistry http://gutenberg.llnl.gov/~colvin/intro/intro.html ...which I think is the best regarding graduate level quantum chemistry (it's a whole book, with diagrams, images, refs etc.) Here are some others: o The Molecular Modeling Group in Italy http://antas.agraria.uniss.it/ ...here you can find much stuff, and lots of links. o Overview of Molecular Forces in Relation to Protein Structure http://www.biochemistry.bham.ac.uk/osmart/course/os_molf.html ...Quantum Chemistry tutorials, images, very good protein-oriented site. o Computational Chemistry and Organic Synthesis http://www.caos.kun.nl/~borkent/compcourse/comp.html ...maybe the best regarding Transition States, with images. o ACCVIP in Australia http:/www.chem.swin.edu.au/ ...lots of topics, images of molecules etc. o Molecular Simulations Inc. (Commercial Site) http://www.msi.com/ ...some high-quality images available in their gallery (especially proteins and solid state stuff) o Department of Chemistry at Imperial College, UK. http://www.ch.ic.ac.uk/ ...lots and lots of links, but more computational rather than quantum chemical resources. o Martin Leboeuf's page http://www.cerca.umontreal.ca/~leboeuf/ ...few but good quality images of molecules etc, and a video of an MD simulation. o Soaring Bear's Computational Chemistry page http://www.dakotacom.net/~bear/ ...lots of links to computational chemistry resources and last, Soaring Bear also gave me a link to a herb search engine which I think is worth mentioning: http://www.amfoundation.org/herbmed.htm Thanks a lot again, I hope this list will grow soon. ************************************************************ * Ioannis S. Kerkines * * M.Sc. Student in Physical Chemistry * * Department of Chemistry / University of Athens * * Panepistimiopolis Tel: ++30 1 727-4569, 727-4551 * * Zografou, 157 10 FAX: ++30 1 723-3219 (attn:) * * HELLAS (Greece) Email: jkerk@arnold.chem.uoa.gr * ************************************************************ From chemistry-request@server.ccl.net Tue Jun 22 08:36:10 1999 Received: from ntsvexch.albmolecular.com (mail.albmolecular.com [205.247.153.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA15890 for ; Tue, 22 Jun 1999 08:36:10 -0400 Received: by Ntsvexch with Internet Mail Service (5.0.1457.3) id ; Tue, 22 Jun 1999 08:29:37 -0400 Message-ID: <80F79FF3ECD6D1119D9000805FCC602A55AEB6@Ntsvexch> From: "Andruski, Stephen W." To: "'CCL'" Subject: Interesting saying Date: Tue, 22 Jun 1999 08:29:36 -0400 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain CCL, Sorry if this seems a bit superfluous, but I thought it was interesting. My wife sent me a list of saying the other day (some funny, some all too true). This one jumped out at me because I wasn't expecting anything science related and I thought it was clever enough to send along. Quantum mechanics: The dreams stuff is made of. Enjoy. Steve Andruski > *********************************** > Dr. Stephen W. Andruski > Senior Research Chemist II > Albany Molecular Research, Inc. > 21 Corporate Circle > Albany, New York 12203 USA > Tel. (518) 464-0279, Ext. 2414 > Fax (518) 464-0289 > http://www.albmolecular.com > E-mail: stephena@albmolecular.com > ************************************ > > From chemistry-request@server.ccl.net Tue Jun 22 09:35:09 1999 Received: from chemie.fu-berlin.de (qmailr@koala.chemie.fu-berlin.de [160.45.20.25]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA16451 for ; Tue, 22 Jun 1999 09:35:08 -0400 Received: (qmail 2280 invoked by uid 6499); 22 Jun 1999 13:25:27 -0000 Date: Tue, 22 Jun 1999 15:25:27 +0200 (MET DST) From: Leticia Gonzalez Herrero Reply-To: Leticia Gonzalez Herrero To: chemistry@ccl.net Subject: water normal modes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I'd like to compute the 3D PES of the water molecule taking as coordinates the 3 normal modes of the H2O. Anybody knows how to express these normal modes in terms of the cartesian coordinates or any reference where it is already done? Thank you for our replies! Leticia =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= Leticia Gonzalez Freie Universitaet Berlin Tel: ()49 30 838 2097 Institut fuer Physikalische und Theoretische Chemie Takustrasse 3 D-14195 Berlin E-Mail: leti@chemie.fu-berlin.de =-=-=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-==-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Mon Jun 21 07:45:57 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA02324 for ; Mon, 21 Jun 1999 07:45:52 -0400 Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with SMTP id NAA22037 for ; Mon, 21 Jun 1999 13:36:21 +0200 (MEST) From: "Stefan Fau" To: "CCL" Subject: program for Pipek-Mezey orbital localization Date: Mon, 21 Jun 1999 13:40:40 +0200 Message-ID: <000401bebbda$e36dc880$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id HAA02325 Dear CCLers, does anybody know about programs or freely/inexpensively available source code for Pipek-Mezey orbital localization? I prefer using G98 or G94, but am open to use other programs if necessary. Your help would be appreciated very much. Stefan Fau ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de From chemistry-request@server.ccl.net Tue Jun 22 10:46:44 1999 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA17158 for ; Tue, 22 Jun 1999 10:46:36 -0400 Received: from qogolem (qogolem.usc.es [193.144.74.235]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id QAA26391 for ; Tue, 22 Jun 1999 16:36:44 +0200 (MET DST) From: "Armando Navarro" To: Subject: summary:background processes in NT Date: Tue, 22 Jun 1999 16:32:52 +0200 Message-ID: <01bebcbc$1c711880$eb4a90c1@qogolem.usc.es> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000A_01BEBCCC.DFF9E880" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1712.3 X-MimeOLE: Produced By Microsoft MimeOLE V4.71.1712.3 This is a multi-part message in MIME format. ------=_NextPart_000_000A_01BEBCCC.DFF9E880 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear All: Some time ago I asked the list about how to run backgound processes in = NT4.0, here the responses Original message: > > > Dear All: > > > There is an easy manner to run programs as background processes = under =3D > > > WindowsNT4.0? > > > I have used the telnet server from microsoft NT services for UNIX = for =3D > > > such purpose but the commercial version seems not to allow it. > > > Thanks in Advance > From: Victor Lobanov > To: Armando Navarro > Sent: Friday, June 04, 1999 9:23 PM > Subject: Re: CCL:NT background processes > > Armando, > > > > I use cygwin utilities and tcsh for WinNT. I start process in the > backround > > in a usual unix way (e.g. nohup run &) and then hangup my telnet session. > > You can get cygwin utilities from = http://sourceware.cygnus.com/cygwin/ > > and tcsh from ftp://ftp.blarg.net/users/amol/tcsh/. > > > > Well, actually it's a bit trickier than that. I have a csh script run.csh, > > which contains a single line: "nohup tcsh run0.csh &". When I telnet = to my > NT > > machine I get a command prompt where I type "tcsh run.csh". So the actual > > computing stuff goes into run0.csh. > > > > Cheers, > > Victor. > > Victor S. Lobanov, PhD > > = ------------------------------------------------------------------------ > > 3-Dimensional Pharmaceuticals, Inc. e-mail: victor@3dp.com > > 665 Stockton Drive, Suite 104 tel: (610) 458-5264 = ext.6501 > > Exton, PA 19341 fax: (610) 458-8249 > >=20 > ----- Original Message ----- > From: John Manchester > To: Armando Navarro > Sent: Friday, June 04, 1999 9:33 PM > Subject: Re: CCL:NT background processes > > > > There's a tool in the NT (server) resource kit that will allow you = to run > a > > process as a service (NT's equivalent of daemons). It's easy to = use. The > > resource kit should be available at a local computer store, or = possibly > even > > at your campus bookstore. > > > > Good luck, > > John Manchester > > Staff Scientist, Camitro Corp. > > t:877-CAMITRO; f:781-453-1988 > > john.manchester@camitro.com > > > ----- Original Message ----- > From: James J. P. Stewart > To: Armando Navarro > Sent: Friday, June 04, 1999 9:44 PM > Subject: Re: CCL:NT background processes > > Go into Task Manager (right click on task bar), go into PROCESSES, > > right click on the process you want to put into background, set = priority > LOW. > > > > That'll fix it. Or use Command Prompt to start it in background = (LOW) > > > > ( @ @ ) > > = .-------------oOOo----(_)----oOOo-------------------------------------. > > | James J. P. Stewart | = | > > | Stewart Computational Chemistry | E-mail: jstewart@fujitsu.com = | > > | 15210 Paddington Circle | WWW: = http://home.att.net/~MrMOPAC | > > | Colorado Springs CO 80921-2512 | = | > > | USA .ooo0 | Phone: USA +(719) 488-9416 = | > > | ( ) Oooo. | Fax: USA +(719) 488-9758 = | > > .--------------------\ (----( = )-------------------------------------. > > \_) ) / > > (_/ > > ----- Original Message ----- > From: Slawomir Z. Janicki > To: Armando Navarro > Sent: Saturday, June 05, 1999 2:23 AM > Subject: RE: NT background processes > > > > Yes. Check with folks at NCSA running the NT Supercluster at > > http://www.ncsa.uiuc.edu/SCD/Hardware/NTCluster/ . > > > > Slawomir Janicki > > janicki1@earthlink.net > > Dear Armando Navarro, It is possible to start the background process under NT. See the PC GAMESS FAQ=20 (URLs http://classic.chem.msu.su/gran/gamess/faq.html http://quantum-2.chem.msu.ru/gran/gamess/faq.html), questions #29 and #30, for more information on this topic. Alex Granovsky I have found this method very easy to implement and useful, however I = have noted that=20 instalation of the internet explorer 5.0 installs a new scheduler = service which seems not=20 to work right. So I had to install again the internet explorer 4.0 ------=_NextPart_000_000A_01BEBCCC.DFF9E880 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear All:
Some time = ago I asked=20 the list about how to run backgound processes in NT4.0, here the=20 responses 
 
Original = message:
> > >=20 Dear All:
> > > There is an easy manner to run programs as=20 background processes under
=3D
> > > = WindowsNT4.0?
> >=20 > I have used the telnet server from microsoft NT services for UNIX=20 for
=3D
> > > such purpose but the commercial = version  seems=20 not to allow it.
> > > Thanks in Advance 
> From: Victor = Lobanov <victor@3dp.com>
> To: = Armando Navarro=20 <qoajnv@usc.es>
> Sent: = Friday,=20 June 04, 1999 9:23 PM
> Subject: Re: CCL:NT background=20 processes 
> > = Armando,
>=20 >
> > I use cygwin utilities and tcsh for WinNT. I start = process in=20 the
> backround
> > in a usual unix way (e.g. nohup run = &)=20 and then hangup my telnet
session.
> > You can get cygwin = utilities=20 >from http://sourceware.cygnus.co= m/cygwin/
>=20 > and tcsh from ftp://ftp.blarg.net/users/a= mol/tcsh/.
>=20 >
> > Well, actually it's a bit trickier than that. I have a = csh=20 script
run.csh,
> > which contains a single line: = "nohup tcsh=20 run0.csh &". When I telnet to
my
> NT
> > = machine I=20 get a command prompt where I type "tcsh run.csh". So=20 the
actual
> > computing stuff goes into run0.csh.
>=20 >
> > Cheers,
> > Victor. 
> > Victor S. = Lobanov,=20 PhD
> >=20 ------------------------------------------------------------------------<= BR>>=20 > 3-Dimensional Pharmaceuticals, Inc.      = e-mail:=20 victor@3dp.com
> > 665 = Stockton=20 Drive, Suite=20 104           &nbs= p;  =20 tel: (610) 458-5264 ext.6501
> > Exton, PA=20 19341           &n= bsp;           &nb= sp;    =20 fax: (610) 458-8249
> >  

> ----- Original = Message=20 -----
> From: John Manchester <john.manchester@camitro.com>
>=20 To: Armando Navarro <qoajnv@usc.es>
> Sent: = Friday, June 04,=20 1999 9:33 PM
> Subject: Re: CCL:NT background=20 processes
>
>
> > There's a tool in the NT (server) = resource kit that will allow you to
run
> a
> > = process as a=20 service (NT's equivalent of daemons).  It's easy to = use.
The
>=20 > resource kit should be available at a local computer store, or=20 possibly
> even
> > at your campus bookstore.
>=20 >
> > Good luck,
> > John Manchester
> > = Staff=20 Scientist, Camitro Corp.
> > t:877-CAMITRO; = f:781-453-1988
> >=20 john.manchester@camitro.com
>=20 > 
> ----- Original = Message=20 -----
> From: James J. P. Stewart <jstewart@fujitsu.com>
>= To:=20 Armando Navarro <qoajnv@usc.es>
>=20 Sent: Friday, June 04, 1999 9:44 PM
> Subject: Re: CCL:NT = background=20 processes 
> > Go into Task = Manager (right=20 click on task bar), go into PROCESSES,
> > right click on the = process=20 you want to put into background, set priority
> LOW.
> = >
>=20 > That'll fix it.  Or use Command Prompt to start it in = background=20 (LOW)
> >
>=20 >           &nb= sp;         =20 ( @ @ )
> > =20 .-------------oOOo----(_)----oOOo-------------------------------------.>=20 >  | James J. P.=20 Stewart           =  =20 |            =             &= nbsp;         =20 |
> >  | Stewart Computational Chemistry | E-mail:  = jstewart@fujitsu.com  =   =20 |
> >  | 15210 Paddington=20 Circle         | WWW: http://home.att.net/~MrMOPAC = |
>=20 >  | Colorado Springs CO 80921-2512 =20 |            =             &= nbsp;         =20 |
> >  |=20 USA           &nbs= p;  =20 .ooo0         | Phone: USA = +(719)=20 488-9416        |
> > =20 |            =       =20 (   )   Oooo. | Fax:   USA +(719)=20 488-9758        |
> > =20 .--------------------\ (----(  =20 )-------------------------------------.
>=20 >           &nb= sp;           =20 \_)    ) /
>=20 >           &nb= sp;           &nbs= p;     =20 (_/
> 
> ----- Original = Message=20 -----
> From: Slawomir Z. Janicki <janicki1@earthlink.net>
= > To:=20 Armando Navarro <qoajnv@usc.es>
>=20 Sent: Saturday, June 05, 1999 2:23 AM
> Subject: RE: NT background = processes
>
>
> > Yes. Check with folks at NCSA = running the=20 NT Supercluster at
> > http://www.ncsa= .uiuc.edu/SCD/Hardware/NTCluster/=20 .
> >
> > Slawomir Janicki
> > janicki1@earthlink.net
>= =20 >
Dear Armando Navarro,
It is possible to start the background = process=20 under NT.
See the PC GAMESS FAQ
(URLs  http://classic.c= hem.msu.su/gran/gamess/faq.html
     &nbs= p;        =20 http://quantum= -2.chem.msu.ru/gran/gamess/faq.html),
questions=20 #29 and #30, for more information on this topic. 
Alex = Granovsky
 

I have found this = method very=20 easy to implement and useful, however I have noted that
instalation = of the=20 internet explorer 5.0 installs a new scheduler service which seems not =
to=20 work right. So I had to install again the internet explorer=20 4.0 
------=_NextPart_000_000A_01BEBCCC.DFF9E880-- From chemistry-request@server.ccl.net Tue Jun 22 12:05:56 1999 Received: from venus.qc.ag-berlin.mpg.de (e-venus.QC.AG-Berlin.MPG.DE [141.20.73.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA17960 for ; Tue, 22 Jun 1999 12:05:54 -0400 Received: from impact1.qc.ag-berlin.mpg.de (impact1.QC.AG-Berlin.MPG.DE [141.20.74.19]) by venus.qc.ag-berlin.mpg.de (8.8.8/8.8.8) with ESMTP id RAA14604 for <@venus.qc.ag-berlin.mpg.de:CHEMISTRY@ccl.net>; Tue, 22 Jun 1999 17:56:31 +0200 Received: (from mas@localhost) by impact1.qc.ag-berlin.mpg.de (980427.SGI.8.8.8/970903.SGI.AUTOCF) id RAA08179; Tue, 22 Jun 1999 17:56:30 +0200 (MESZ) From: "Marek Sierka" Message-Id: <9906221756.ZM8177@impact1.qc.ag-berlin.mpg.de> Date: Tue, 22 Jun 1999 17:56:30 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@ccl.net Subject: 37th IUPAC Congress-QM/MM Education Course Cc: mas@impact1.qc.ag-berlin.mpg.de Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii 37th IUPAC CONGRESS Educational Course: Combined Quantum Mechanics-Molecular Mechanics Techniques: New Opportunities in Molecular Modelling of Large Chemical Systems. Tuesday, August 17, 1999, 01:30 - 06:00 pm Registration details: http://www.gdch.de/tagung/1999/iupac_hv/index.htm These days QM/MM hybrid methods enjoy high popularity (1) because they combine the accuracy of quantum chemical ab initio techniques for a significant part of the system with a time-saving molecular mechanics description of the total system which may comprise thousands of atoms. The basic methodology is described and the pros and cons of different implementations are discussed. The term "molecular mechanics" is used in its broadest sense. It includes also interatomic potential functions which do not have the form of a molecular force field, e.g. shell model potentials for solids. Applications range from large molecules and molecules in solution over supramolecular structures and biochemical problems to surface and material science problems. Computer demonstrations and hands-on exercises (13 workstations are available) are an important part of the session. Molecular modellers/computational chemists from chemical and pharmaceutical companies and from academia will be enabled to decide for which of their modelling problems they can benefit from the use of combined QM/MM techniques and which of the existing QM/MM implementations are suitable. They will learn what is needed in terms of force field and QM methods to solve a problem successfully and which software is available. In the hands-on part they have the opportunity to use our own QMPOT code (2). (1) W. Thiel, Nachrichten Chem. Techn. Labor. 46, Nr. 2 (1998) 198; Chimia 52 (1998) 288. (2) M. Sierka, J. Sauer, QMPOT. A manual will be available on our webpage from March 15, 1999 (www.chemie.hu-berlin.de/ag_sauer.html). Marek Sierka -- -------------------------------------------------------------- Mailing Marek Sierka Tel. +(49)30-20192 303 Address: Humboldt-Universitaet FAX +(49)30-20192 302 Institut fuer Chemie Arbeitsgruppe Quantenchemie Sitz: Jaegerstrasse 10/11 D-10117 Berlin, Germany -------------------------------------------------------------- E-mail mas@qc.ag-berlin.mpg.de --------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jun 22 12:20:48 1999 Received: from dqo.fcq.unc.edu.ar (diego@dqo.fcq.unc.edu.ar [200.16.18.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18128 for ; Tue, 22 Jun 1999 12:20:44 -0400 Received: from localhost (diego@localhost) by dqo.fcq.unc.edu.ar (8.8.7/8.8.7) with ESMTP id NAA24302 for ; Tue, 22 Jun 1999 13:25:17 -0300 Date: Tue, 22 Jun 1999 13:25:17 -0300 (ART) From: "Diego S. Pedrosa" To: Computational Chemistry List Subject: Surface Plot Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCLers I'm looking for a software (free if posible) for Linux, similar to SigmaPlot or Origin, if anyone know about such soft, please let me know. Onr more thing, I'm not reciveing mails from the CCL server, is there a problem with the mailer??? Thanks a lot. Diego *----------------------------------* | Lic. Diego Sebastian Pedrosa |\ | eMail: diego@dqo.fcq.unc.edu.ar |\ |----------------------------------|\ | Departamento de Quimica Organica |\ | Facultad de Ciencias Quimicas |\ | Universidad Nacional de Cordoba |\ |----------------------------------|\ | Cordoba - Argentina. /\/\/\/\/\/ |\ *----------------------------------*\ \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ From chemistry-request@server.ccl.net Tue Jun 22 15:12:31 1999 Received: from out5.ibm.net (out5.ibm.net [165.87.194.243]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21475 for ; Tue, 22 Jun 1999 15:12:30 -0400 From: jmmckel@ibm.net Received: from puccini (slip166-72-87-7.ny.us.ibm.net [166.72.87.7]) by out5.ibm.net (8.8.5/8.6.9) with SMTP id TAA70920 for ; Tue, 22 Jun 1999 19:03:10 GMT Message-ID: <376F97FC.2A13@ibm.net> Date: Tue, 22 Jun 1999 15:04:44 +0100 Reply-To: jmmckel@ibm.net X-Mailer: Mozilla 3.04 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: G94W/G98W Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLers... Just a curiosity... What's the biggest basis set anyone has used with G94W or G98W ? Thanks! John McKelvey From chemistry-request@server.ccl.net Tue Jun 22 15:43:03 1999 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21865 for ; Tue, 22 Jun 1999 15:43:03 -0400 Received: from feynman (h194155.nist.gov [129.6.194.155]) by email.nist.gov (8.9.3/8.9.3) with SMTP id PAA10398 for ; Tue, 22 Jun 1999 15:33:43 -0400 (EDT) Message-Id: <3.0.3.32.19990622152312.009b9370@mailserver3.nist.gov> X-Sender: cgonzale@mailserver3.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Tue, 22 Jun 1999 15:23:12 -0700 To: chemistry@ccl.net From: "Dr. Carlos Gonzalez" Subject: CCL:Geometry Optimization Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I am looking for difficult test cases of geometry optimizations, including minima and/or transition states. Any initial guess for these molecules (in either internals or cartesians) will be appreciated. thanks; _______________________________________________ Dr. Carlos Gonzalez Physical and Chemical Properties Division National Institute of Standards and Technology 100 Bureau Dr., Stop 8380 Gaithersburg, MD. 20899 Voice: (301) 975-4063 FAX: (301) 869-4020 E-Mail Address: carlos.gonzalez@nist.gov _______________________________________________ From chemistry-request@server.ccl.net Fri Jun 18 12:10:28 1999 Received: from gw-uk1.ici.com (dns.ici-test.co.uk [134.239.84.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA10680 for ; Fri, 18 Jun 1999 12:10:28 -0400 From: steve_rogers@ici.com Received: from gbrhs001.ici.com (localhost.ici.com [127.0.0.1]) by gw-uk1.ici.com with ESMTP id SAA14461 for ; Fri, 18 Jun 1999 18:56:14 +0100 (GMT/BST) (envelope-from steve_rogers@ici.com) Received: from gbrhs001.ici.com(134.239.54.22) by gw-uk1.ici.com via mwrap (4.0a) id xma014459; Fri, 18 Jun 99 18:56:14 +0100 Received: from gbrhn001.ici-group.com ([134.239.54.19]) by gbrhs001.ici.com with Microsoft SMTPSVC(5.5.1877.977.9); Fri, 18 Jun 1999 17:06:02 +0100 Received: by gbrhn001.ici-group.com(Lotus SMTP MTA Internal build v4.6.2 (651.2 6-10-1998)) id 80256794.00586A62 ; Fri, 18 Jun 1999 17:05:44 +0100 X-Lotus-FromDomain: ICI To: chemistry@ccl.net Message-ID: <80256794.005867D4.00@gbrhn001.ici-group.com> Date: Fri, 18 Jun 1999 17:01:21 +0100 Subject: Gaussian AIM Calculation Failure Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Hi, I am trying to perform an Atoms in Molecules analysis on quite a large molecule (330 basis functions) using Gaussian 94. Unfortunately, the calculation bombs out with the message: "II-1. RING POINTS --------------------------------------------------------------------------- ---- Ring Cartesian Coordinates Attractors X Y Z --------------------------------------------------------------------------- ---- 1 ( 5-membered) 2.110874 -4.415428 -1.770759 1 2 3 5 50 Irreparable ring damage: the gap cannot be bridged Error termination via Lnk1e in /scratch3/g94/l609.exe." Can anyone suggest a cure? Thanks in advance, Steve Rogers