From chemistry-request@server.ccl.net Tue May 6 18:19:09 2003 Received: from sandmail01.sd.accelrys.com ([209.120.169.30]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46MJ8t06642 for ; Tue, 6 May 2003 18:19:09 -0400 To: chminf-l@listserv.indiana.edu, chemistry@server.ccl.net, qsar_society@accelrys.com Subject: Seminar Event: Key Challenges in Drug Discovery: Informatics & Modeling Solutions MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0.1CF1 March 04, 2003 Message-ID: From: "Osman F Guner" Date: Tue, 6 May 2003 15:19:03 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 5.0.9 |November 16, 2001) at 05/06/2003 03:19:09 PM, Serialize complete at 05/06/2003 03:19:09 PM Content-Type: multipart/alternative; boundary="=_alternative 007A5DDE88256D1E_=" This is a multipart message in MIME format. --=_alternative 007A5DDE88256D1E_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleague, Accelrys invites you to attend a free, one-day seminar entitled 'Key=20 Challenges in Drug Discovery: Informatics & Modeling Solutions.' This is a = unique opportunity for you to learn about the latest in computational=20 technologies for bioinformatics, rational drug design, computational=20 proteomics, and cheminformatics.=20 The seminars will focus on practical applications of informatics and=20 modeling, where Accelrys scientists will present case study material and=20 explain the underlying technology. In addition to learning about Accelrys' = software solutions, there will be the opportunity to discuss key research=20 issues with Accelrys experts and other scientists. All you need to do to register is simply visit=20 www.accelrys.com/seminars/ls=5Feu=5F2003/ The locations and dates for these seminars are: May 19 - Cambridge, UK=20 May 21 - Frankfurt, Germany=20 May 22 - Paris, France The seminars will open with a general session: - Enabling Collaborative e-Research - Virtual HTS Studies on HIVpr, Thymidine Kinase, and CDK2 - Data Warehousing-Integration of Biological and Chemical Information The rest of the day will cover various topics depending on the track (not=20 all topics are listed): Track 1: Bioinformatics/Proteomics - Identification and Characterization of Repetitive Elements in Bacterial=20 Genomes - Using Informatics-based Tools for Datamining Biological Function - Characterization of Biochemical Function Using 3D Structure Information Track 2: Rational Drug Design - Streamlined High Throughput De Novo Design coupled with QSAR and ADME=20 filters - Design of focused/diverse subset libraries using on-the-fly optimization = methods (MC/GA) - Elucidating Pharmacophore Patterns in Drugs that Bind to P-Gp Track 3: Cheminformatics - Accord Enterprise Informatics 5.3: Managing data from Low to High=20 Throughput Screening data - Building a Customized Cheminformatics System: Mix & Match Components - New components for large library enumeration and automated structure You will find complete information on the seminars, including a detailed=20 agenda and registration information, at Accelrys' web address listed=20 above. Space is limited, so please register early. We hope that you are able to take the opportunity to attend one of the=20 seminars and look forward to meeting you there. Best wishes, Accelrys Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman@accelrys.com, http://www.accelrys.com --=_alternative 007A5DDE88256D1E_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Colleague,

Accelrys invites you to attend a fre= e, one-day seminar entitled 'Key Challenges in Drug Discovery: Informatics & Modeling Solutions.' This is a unique opportunity for you to learn about the latest in computational technologies for bioinformatics, rational drug design, computational proteomics, and cheminformatics.

The seminars will focus on practical applications of informatics and modeling, where Accelrys scientists will present case study material and explain the underlying technology. In addit= ion to learning about Accelrys' software solutions, there will be the opportuni= ty to discuss key research issues with Accelrys experts and other scientists.<= /font>

All you need to do to register is si= mply visit
www.accelrys.com/seminars/ls=5Feu=5F= 2003/

The locations and dates for these se= minars are:
May 19 - Cambridge, UK
May 21 - Frankfurt, Germany
May 22 - Paris, France

The seminars will open with a general session:
- Enabling Collaborative e-Research<= /font>
- Virtual HTS Studies on HIVpr, Thym= idine Kinase, and CDK2
- Data Warehousing-Integration of Bi= ological and Chemical Information

The rest of the day will cover vario= us topics depending on the track (not all topics are listed):

Track 1: Bioinformatics/Proteomics
- Identification and Characterization of Repetitive Elements in Bacterial Genomes
- Using Informatics-based Tools for Datamining Biological Function
- Characterization of Biochemical Fu= nction Using 3D Structure Information

Track 2: Rational Drug Design
- Streamlined High Throughput De Novo Design coupled with QSAR and ADME filters
- Design of focused/diverse subset l= ibraries using on-the-fly optimization methods (MC/GA)
- Elucidating Pharmacophore Patterns in Drugs that Bind to P-Gp

Track 3: Cheminformatics
- Accord Enterprise Informatics 5.3: Managing data from Low to High Throughput Screening data
- Building a Customized Cheminformat= ics System: Mix & Match Components
- New components for large library e= numeration and automated structure

You will find complete information on the seminars, including a detailed agenda and registration information, at Accelrys' web address listed above. Space is limited, so please register early.

We hope that you are able to take the opportunity to attend one of the seminars and look forward to meeting you there.

Best wishes,
Accelrys

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc., 858-799-5341
osman@accelrys.com, http://www.accelrys.com --=_alternative 007A5DDE88256D1E_=-- From chemistry-request@server.ccl.net Tue May 6 22:54:14 2003 Received: from web15209.mail.bjs.yahoo.com ([202.3.77.139]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h472sBt12338 for ; Tue, 6 May 2003 22:54:12 -0400 Message-ID: <20030507025407.27484.qmail@web15209.mail.bjs.yahoo.com> Received: from [218.30.18.116] by web15209.mail.bjs.yahoo.com via HTTP; Wed, 07 May 2003 10:54:07 CST Date: Wed, 7 May 2003 10:54:07 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: AIMPAC on Linux platform To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear all, I have downloaded the source codes of AIMPAC of Prof. Bader from http://www.chemistry.mcmaster.ca/aimpac/. However, I have some problems to compile the codes on my RedHat Linux 8.0 (GNU f77 as the compiler). Does here anyone have the experience on this matter? Any instruction, comment, and/or suggestion is very welcome and appreciated. Thanks in advance! Best regards, Jinsong _________________________________________________________ Do You Yahoo!? Ïà¼û²»ÈçÁÄÌì!²»³öÃÅÒ»ÑùÃæ¶ÔÃæ£¡ÍøÂçÉãÏñÍ·¶Ô¶ÔÅÉËÍÖÐ~¸Ï¿ìÓÃÄãµÄÑÅ»¢µçÓÊÕÊºÅ²ÎÓë°É¡¡ http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.messenger.yahoo.com/ From chemistry-request@server.ccl.net Tue May 6 18:48:23 2003 Received: from athena.nuclecu.unam.mx ([132.248.29.9]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46MmMt07564 for ; Tue, 6 May 2003 18:48:22 -0400 Received: from nuclecu.unam.mx (athena.nuclecu.unam.mx [132.248.29.9]) by athena.nuclecu.unam.mx (Postfix) with SMTP id B24D82BECE for ; Tue, 6 May 2003 17:48:16 -0500 (CDT) Received: from 132.248.29.75 (SquirrelMail authenticated user basiuk) by papaya.nuclecu.unam.mx with HTTP; Tue, 6 May 2003 17:48:21 -0500 (CDT) Message-ID: <4688.132.248.29.75.1052261301.squirrel@papaya.nuclecu.unam.mx> Date: Tue, 6 May 2003 17:48:21 -0500 (CDT) Subject: PM3 for Ca in Gaussian 98 From: To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.9) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, Please does anybody know whether it is possible to run PM3 calculations in Gaussian 98 (for Windows) for calcium-containing systems? Thank you very much in advance. Best wishes, Vladimir Basiuk basiuk@nuclecu.unam.mx *********************************************** Dr. Vladimir A. Basiuk Instituto de Ciencias Nucleares Universidad Nacional Autónoma de México Circuito Exterior C.U. A. Postal 70-543 04510 México, D.F., MEXICO Phone: (52) 55 56 22 47 39, ext. 224 (52) 55 56 22 46 75 Fax: (52) 55 56 16 22 33 e-mail: basiuk@nuclecu.unam.mx *********************************************** From chemistry-request@server.ccl.net Tue May 6 17:49:05 2003 Received: from prserv.net ([32.97.166.51]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46Ln5t06016 for ; Tue, 6 May 2003 17:49:05 -0400 Received: from attglobal.net (dhcp065-029-075-111.indy.rr.com[65.29.75.111]) by prserv.net (asmtp1) with SMTP id <2003050621485425103pne27e> (Authid: jmmckel); Tue, 6 May 2003 21:48:55 +0000 Message-ID: <3EB6983F.B7637F1E@attglobal.net> Date: Mon, 05 May 2003 16:58:39 +0000 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: John Bushnell CC: Ian Hovell , "Chemistry (Correio =?iso-8859-1?Q?eletr=F4nico?=)" Subject: Re: CCL:post HF frequency calculation References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I agree.. worrying about the SCF is correct. I don't recall what the desired original multiplicity was for this issue... Both geometry and basis set can have impact; if the best of both still gives large deviations from ideal S**2 and S, the system may be so badly contaminated that projection/annihilation is not reliable... it is best used when the contamination is small.... If spin densities are desired then ROHF + CI will be required. John McKelvey John Bushnell wrote: > Hi, > > I would be more worried about the SCF. It shows a "spin" of > S**2 = 11.06 and 3.43 before and after spin annihiliation, > respectively. This gives S = 2.86 and 1.42, which doesn't > make much sense (to me). > > - John Bushnell > > On Mon, 5 May 2003, Ian Hovell wrote: > > > Many thanks to;- Karl, Faza, David, Roy, and Jim for their prompt replies > > You all hit the nail on the head. > > The read and write file that was being generated was indeed greater than 2 > > Gb and was causing G98w to fail. > > Thanks again. > > > > Ian Hovell - Ph.D. > > NUCLEO DE MODELAGEM MOLECULAR-NMM > > Centro de Tecnologia Mineral - CETEM > > Ministerio da Ciência e da Tecnologia- MCT > > Avenida Ipê, No 900 - Cidade Universitaria > > Ilha do Fundão 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@cetem.gov.br > > > > > > > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue May 6 19:42:20 2003 Received: from ms1.usu.edu ([129.123.104.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46NgKt08789 for ; Tue, 6 May 2003 19:42:20 -0400 Received: from pc3 (pc3.chem.usu.edu [129.123.3.37]) by ms1.usu.edu (8.12.8/8.12.8) with SMTP id h46Ngdr3010366 for ; Tue, 6 May 2003 17:42:39 -0600 Reply-To: From: "Tapas Kar" To: "CCL" Subject: G03 Compilation problem Date: Tue, 6 May 2003 17:39:15 -0600 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0022_01C313F6.69F321D0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Importance: Normal X-MailScanner: Found to be clean This is a multi-part message in MIME format. ------=_NextPart_000_0022_01C313F6.69F321D0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Hi, Need help to cross the following error barrier of G03 (OS: OSF1/Compaq-XP1000)) during the reaction "compilation". f90 -omp -automatic -i8 -r8 -align dcommons -tune host -assume noaccuracy_sensitive -math_library fast -reentrancy threaded -trap uv -shared -all -o util.so util.a -ldxml dummy.o ld_mmap: Could not malloc 0. bytes, for util.a(fixb.o), didnt attempt to mmap ld_mmap: Could not malloc 0. bytes, for util.a(fixb.o), didnt attempt to mmap file file_offset / flen -- pg bndry file offst --> last file offst mmapd mmap usage info not available; max of 160. slots Fatal error in: /usr/lib/cmplrs/cc/ld IOT/Abort trap f90: Severe: Failed while trying to link. *** Exit 1 Stop. if ( -e flc ) then endif *********************************************** "We owe a lot to the Indians, who taught us how to count, without which no worthwhile scientific discovery could have been made." - Albert Einstein - ---------------------------------------------------------------------------- ---- Tapas Kar, Ph. D Department of Chemistry & Biochemistry Utah State University Logan, UT 84322-0300 Tel: 435-797-7230 Fax: 435-797-3390 Email: tapaskar@cc.usu.edu Web:http://www.chem.usu.edu/faculty/Tapas/index.html ------=_NextPart_000_0022_01C313F6.69F321D0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi,=20

Need help=20 to cross the following error barrier of G03 (OS: OSF1/Compaq-XP1000)) = during the=20 reaction "compilation".

f90 =20 -omp -automatic -i8 -r8 -align dcommons -tune host -assume=20 noaccuracy_sensitive -math_library fast -reentrancy threaded = -trap
uv -shared -all -o util.so util.a -ldxml =20 dummy.o
ld_mmap: Could not malloc 0. bytes, for util.a(fixb.o), = didnt=20 attempt to mmap
ld_mmap: Could not malloc 0. bytes, for = util.a(fixb.o), =20 didnt attempt to=20 mmap
file &= nbsp; &n= bsp; =20 file_offset / flen -- pg bndry file offst --> last file offst = mmapd
mmap=20 usage info not available; max of 160. slots
Fatal error in:=20 /usr/lib/cmplrs/cc/ld IOT/Abort trap
f90: Severe: Failed while trying = to=20 link.
*** Exit 1
Stop.
if ( -e flc ) = then
endif

***********************************************
"We owe a lot to the Indians, who taught = us how to=20 count, without
which no worthwhile scientific discovery could have = been=20 made."
&n= bsp; &nb= sp; &nbs= p; =20 - Albert Einstein=20 -
--------------------------------------------------------------------= ------------
Tapas=20 Kar, Ph. D
Department of Chemistry & Biochemistry
Utah State=20 University
Logan, UT 84322-0300

Tel: 435-797-7230
Fax:=20 435-797-3390
Email: tapaskar@cc.usu.edu
Web:http://www.chem.usu.edu/faculty/Tapas/index.html

------=_NextPart_000_0022_01C313F6.69F321D0-- From chemistry-request@server.ccl.net Tue May 6 14:47:15 2003 Received: from yakko.cimav.edu.mx ([148.223.46.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46IlEt01301 for ; Tue, 6 May 2003 14:47:14 -0400 Received: from LAQUICOM02 ([148.223.46.1]) by yakko.cimav.edu.mx (8.12.3/8.12.3/Debian-6.3) with SMTP id h46JiTbQ004182; Tue, 6 May 2003 13:44:42 -0600 Message-ID: <003e01c313ff$e21ac7e0$da00000a@LAQUICOM02> From: "Dr. Daniel Glossman-Mitnik" To: , , Subject: G03 route question Date: Tue, 6 May 2003 12:46:57 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_003B_01C313CD.9436AB20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_003B_01C313CD.9436AB20 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear netters: In G03, is the following job valid ? I mean, will the iop(3/76........ work for the opt and freq step ? Or should I run two different jobs, one for optimization and another for freq, in order to make the iop valid ? Thanks in advance Dr. Daniel Glossman-Mitnik %chk=3Dthiophene-go+fc-CHIH %mem=3D6MW %nproc=3D1 # opt freq pbepbe geom=3Dconnectivity cbsb7 iop(3/76=3D0840001600) thiophene - CHIH geometry optimization and frequency calculation 0 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 = D1 S 1 B4 2 A3 3 = D2 H 1 B5 2 A4 3 = D3 H 2 B6 1 A5 5 = D4 H 3 B7 2 A6 1 = D5 H 4 B8 3 A7 2 = D6 B1 1.35975339 B2 1.55208792 B3 1.35975339 B4 1.77120812 B5 1.07000000 B6 1.07000000 B7 1.07000000 B8 1.07000000 A1 112.12877877 A2 112.12877877 A3 110.57165356 A4 124.70893801 A5 123.93968606 A6 123.92751476 A7 124.70893801 D1 0.00000000 D2 -7.58158085 D3 172.17830999 D4 173.12368936 D5 -179.29483060 D6 -172.17830999 1 2 2.0 5 1.0 6 1.0 2 3 1.0 7 1.0 3 4 2.0 8 1.0 4 5 1.0 9 1.0 5 6 7 8 9 *************************************************************************= *** Dr. Daniel Glossman-Mitnik Centro de Investigacion en Materiales Avanzados (CIMAV) LAQUICOM - Laboratorio de Quimica Computacional Miguel de Cervantes 120 - Complejo Industrial Chihuahua Chihuahua, Chih. 31109 - Mexico Phone: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman@cimav.edu.mx glossman@hotmail.com dglossman@yahoo.com *************************************************************************= *** -------------------------------------------------------------------------= ------- ------=_NextPart_000_003B_01C313CD.9436AB20 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear netters:

In G03, is the following job valid ? I mean, will the=20 iop(3/76........

work for the opt and freq step ? Or should I run two = different

jobs, one for optimization and another for freq, in order to

make the iop valid ?

Thanks in advance

&n= bsp; &nb= sp; =20 Dr. Daniel Glossman-Mitnik

%chk=3Dthiophene-go+fc-CHIH
%mem=3D6MW
%nproc=3D1
# opt = freq pbepbe=20 geom=3Dconnectivity cbsb7 iop(3/76=3D0840001600)

thiophene - CHIH geometry optimization and frequency = calculation

0=20 1
C
C        &n= bsp;        =20 1            = =20 B1
C          =        =20 2            = =20 B2   =20 1            = =20 A1
C          =        =20 3            = =20 B3   =20 2            = =20 A2   =20 1            = =20 D1
S          =        =20 1            = =20 B4   =20 2            = =20 A3   =20 3            = =20 D2
H          =        =20 1            = =20 B5   =20 2            = =20 A4   =20 3            = =20 D3
H          =        =20 2            = =20 B6   =20 1            = =20 A5   =20 5            = =20 D4
H          =        =20 3            = =20 B7   =20 2            = =20 A6   =20 1            = =20 D5
H          =        =20 4            = =20 B8   =20 3            = =20 A7   =20 2            = =20 D6

  =20 B1            = ;=20 1.35975339
  =20 B2            = ;=20 1.55208792
  =20 B3            = ;=20 1.35975339
  =20 B4            = ;=20 1.77120812
  =20 B5            = ;=20 1.07000000
  =20 B6            = ;=20 1.07000000
  =20 B7            = ;=20 1.07000000
  =20 B8            = ;=20 1.07000000
  =20 A1          =20 112.12877877
  =20 A2          =20 112.12877877
  =20 A3          =20 110.57165356
  =20 A4          =20 124.70893801
  =20 A5          =20 123.93968606
  =20 A6          =20 123.92751476
  =20 A7          =20 124.70893801
  =20 D1            = ;=20 0.00000000
  =20 D2           =20 -7.58158085
  =20 D3          =20 172.17830999
  =20 D4          =20 173.12368936
  =20 D5         =20 -179.29483060
  =20 D6          = -172.17830999

1 2 2.0 5 1.0 6 1.0
2 3 1.0 7 1.0
3 4 2.0 8 = 1.0
4 5 1.0 9=20 1.0
5
6
7
8
9

********************************************************************= ********
Dr.=20 Daniel Glossman-Mitnik
Centro de Investigacion en Materiales = Avanzados=20 (CIMAV)
LAQUICOM - Laboratorio de Quimica Computacional
Miguel de=20 Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih. 31109 = -=20 Mexico
Phone: (52) 614 4391151      FAX: = (52) 614=20 4391112
E-mail: daniel.glossman@cimav.edu.mx=
           = ;=20 glossman@hotmail.com
&n= bsp;         =20 dglossman@yahoo.com
**********= ******************************************************************

<= !--mail_content-->

------=_NextPart_000_003B_01C313CD.9436AB20-- From chemistry-request@server.ccl.net Tue May 6 14:49:32 2003 Received: from yakko.cimav.edu.mx ([148.223.46.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46InWt01365 for ; Tue, 6 May 2003 14:49:32 -0400 Received: from LAQUICOM02 ([148.223.46.1]) by yakko.cimav.edu.mx (8.12.3/8.12.3/Debian-6.3) with SMTP id h46Jl2bQ004210; Tue, 6 May 2003 13:47:04 -0600 Message-ID: <004201c31400$3a7ef460$da00000a@LAQUICOM02> From: "Dr. Daniel Glossman-Mitnik" To: , , Subject: polar keyword in G03 Date: Tue, 6 May 2003 12:49:30 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_003F_01C313CD.EFD89D80" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_003F_01C313CD.EFD89D80 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear netters: In G03, which are the differences between the keywords=20 polar=3Denonly and polar=3Dcubic ? Thanks in advance Dr. Daniel Glossman-Mitnik *************************************************************************= *** Dr. Daniel Glossman-Mitnik Centro de Investigacion en Materiales Avanzados (CIMAV) LAQUICOM - Laboratorio de Quimica Computacional Miguel de Cervantes 120 - Complejo Industrial Chihuahua Chihuahua, Chih. 31109 - Mexico Phone: (52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman@cimav.edu.mx glossman@hotmail.com dglossman@yahoo.com *************************************************************************= *** -------------------------------------------------------------------------= ------- ------=_NextPart_000_003F_01C313CD.EFD89D80 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear netters:

In G03, which are the differences between the keywords

polar=3Denonly and polar=3Dcubic ?

Thanks in advance

&n= bsp; &nb= sp; =20 Dr. Daniel Glossman-Mitnik

<= !--mail_content-->

------=_NextPart_000_003F_01C313CD.EFD89D80-- From chemistry-request@server.ccl.net Tue May 6 14:45:18 2003 Received: from 01mail.PghMail.com ([216.151.83.18]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h46IjIt01271 for ; Tue, 6 May 2003 14:45:18 -0400 Received: from DJM.gaussian.com (unverified [63.113.39.139]) by 01mail.PghMail.com (Vircom SMTPRS 5.3.232) with ESMTP id for ; Tue, 6 May 2003 14:45:17 -0400 Message-Id: <5.1.0.14.2.20030506143639.00b8c028@mail.pghmail.com> X-Sender: tripletdad@mail.pghmail.com (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Tue, 06 May 2003 14:49:04 -0400 To: chemistry@ccl.net From: Gaussian Subject: Gaussian Workshop Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_99435531==_.ALT" --=====================_99435531==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Gaussian Workshop Marlboro, Massachusetts June 24-27, 2003 Introduction to Gaussian: Theory and Practice Gaussian, Inc., in conjunction with the Hewlett Packard, is pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be presented by representatives of Gaussian, Inc., and will be held at the Radisson Hotel in Marlboro, Massachusetts. The workshop will cover the full range of methods available in the Gaussian 03 package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. It is open to researchers at all levels of academic, government and industrial research. Tentative Topic List: * Introduction to Electronic Structure Theory * Independent Particle Methods * Model Chemistries: A Framework for Understanding Electronic Structure Theory Results * Using ONIOM * MCSCF Methods and Applications * Geometry Optimization Techniques * Electron Correlation Methods * Density Functional Theory Methods * Methods for Excited Electronic States * Interpretation of Gaussian Results * Prediction of Molecular Properties * Solvent Effects via Electronic Structure Methods * Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Workshop participants will be provided with use of a workstation to complete exercises, experiment and/or conduct short research topics. The GaussView 3.0 user interface will be used to perform visualization of results and to facilitate calculation setup. Each workshop participant will also be provided a copy of the lecture notes, a copy of "Exploring Chemistry with Electronic Structure Methods" (2nd. Ed.) and a copy of the G03 User's Reference. Cost: Academic: $370.00 per person; Commercial: $520.00 per person. Registration Deadline: Registration materials and the registration fee must be received by June 13, 2003. A registration form is available on our website at http://www.gaussian.com/g_workshops/ws_marl.htm: Hotel Accommodations: Hotel reservations and accommodations will be the responsibility of each participant. The Radisson is offering a special rate of $89 per night (single or double) for workshop participants. You may make your reservations by contacting the Radisson Hotel at (508) 480-0015 or fax at (508) 485-2242. Be sure to mention you are with the Gaussian/Hewlett Packard workshop. More information on the hotel may be found at http://www.radisson.com/marlboroughma. Note that reservations are only accepted by phone. Meals: Continental breakfast, lunch and coffee breaks are included in the registration fee. All other meals will be the responsibility of each participant. Travel: For participants flying into Boston's Logan Airport, Limo Services that can transport you to the Radisson Hotel in Marlboro are available on our website at http://www.gaussian.com/g_workshops/ws_marl.htm: ************************************************************* This notice is sent without warranty of any kind, expressed or implied by Gaussian Inc. or Hewlett Packard. Gaussian and GaussView are registered trademarks of Gaussian, Inc. All other trademarks are the property of their registered holders. --=====================_99435531==_.ALT Content-Type: text/html; charset="us-ascii" Gaussian Workshop
Marlboro, Massachusetts
June 24-27, 2003

Introduction to Gaussian: Theory and Practice

Gaussian, Inc., in conjunction with the Hewlett Packard, is pleased
to sponsor “Introduction to Gaussian: Theory and Practice.” This
workshop will be presented by representatives of Gaussian, Inc.,
and will be held at the Radisson Hotel in Marlboro, Massachusetts.

The workshop will cover the full range of methods available in the
Gaussian 03 package with emphasis on new methods and features
which make Gaussian applicable to an ever widening spectrum of
research applications. The workshop is structured to provide an
introduction to electronic structure theory as well as a hands-on
review for researchers active in the field. It is open to researchers
at all levels of academic, government and industrial research.

Tentative Topic List:

* Introduction to Electronic Structure Theory
* Independent Particle Methods
* Model Chemistries: A Framework for Understanding Electronic Structure Theory Results
* Using ONIOM
* MCSCF Methods and Applications
* Geometry Optimization Techniques
* Electron Correlation Methods
* Density Functional Theory Methods
* Methods for Excited Electronic States
* Interpretation of Gaussian Results
* Prediction of Molecular Properties
* Solvent Effects via Electronic Structure Methods
* Estimating Resource Requirements

There will be hands-on sessions each day between the morning
and afternoon lectures. Workshop participants will be provided
with use of a workstation to complete exercises, experiment and/or
conduct short research topics. The GaussView 3.0 user interface
will be used to perform visualization of results and to facilitate
calculation setup. Each workshop participant will also be provided
a copy of the lecture notes, a copy of "Exploring Chemistry with
Electronic Structure Methods" (2nd. Ed.) and a copy of the G03
User’s Reference.

Cost: Academic: $370.00 per person; Commercial: $520.00 per person.
Registration Deadline: Registration materials and the registration
fee must be received by June 13, 2003. A registration form is available
on our website at http://www.gaussian.com/g_workshops/ws_marl.htm:
Hotel Accommodations: Hotel reservations and accommodations will
be the responsibility of each participant. The Radisson is offering a
special rate of $89 per night (single or double) for workshop participants.
You may make your reservations by contacting the Radisson Hotel at
(508) 480-0015 or fax at (508) 485-2242. Be sure to mention you are with
the Gaussian/Hewlett Packard workshop. More information on the hotel
may be found at http://www.radisson.com/marlboroughma. Note that
reservations are only accepted by phone.

Meals: Continental breakfast, lunch and coffee breaks are included in the
registration fee. All other meals will be the responsibility of each participant.
Travel: For participants flying into Boston's Logan Airport, Limo Services
that can transport you to the Radisson Hotel in Marlboro are available on
our website at http://www.gaussian.com/g_workshops/ws_marl.htm:

*************************************************************

This notice is sent without warranty of any kind, expressed or implied by
Gaussian Inc. or Hewlett Packard. Gaussian and GaussView are registered
trademarks of Gaussian, Inc. All other trademarks are the property of their
registered holders. --=====================_99435531==_.ALT-- From chemistry-request@server.ccl.net Wed May 7 14:32:25 2003 Received: from lion.seas.upenn.edu ([158.130.12.194]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47IWOt18814 for ; Wed, 7 May 2003 14:32:24 -0400 Received: from blue.seas.upenn.edu (BLUE.SEAS.UPENN.EDU [158.130.64.177]) by lion.seas.upenn.edu (8.12.9/8.12.8) with ESMTP id h47IWOnc026123 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NOT) for ; Wed, 7 May 2003 14:32:24 -0400 Received: from blue.seas.upenn.edu (localhost [127.0.0.1]) by blue.seas.upenn.edu (8.12.9/8.12.9) with ESMTP id h47IWOOM016184 for ; Wed, 7 May 2003 14:32:24 -0400 (EDT) Received: (from hzhong@localhost) by blue.seas.upenn.edu (8.12.9/8.12.9/Submit) id h47IWOts016183 for chemistry@ccl.net; Wed, 7 May 2003 14:32:24 -0400 (EDT) Date: Wed, 7 May 2003 14:32:24 -0400 From: Hongliang Zhong To: chemistry@ccl.net Subject: CCL: cartesians for capped nanotubes Message-ID: <20030507183224.GA15959@blue.seas.upenn.edu> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.4i Hi all, Does anyone have cartesian coordinates or the program to generate those for capped nanotubes? Thanks, Hongliang Zhong From chemistry-request@server.ccl.net Wed May 7 14:57:43 2003 Received: from simon.cs.cornell.edu ([128.84.154.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47Ivgt19893 for ; Wed, 7 May 2003 14:57:42 -0400 Received: from sundial.cs.cornell.edu (sundial.cs.cornell.edu [128.84.96.115]) by simon.cs.cornell.edu (8.11.7/8.11.7/R-3.8) with ESMTP id h47IvG515786 for ; Wed, 7 May 2003 14:57:17 -0400 (EDT) Received: from ringding.cs.cornell.edu (ringding.cs.cornell.edu [128.84.96.109]) by sundial.cs.cornell.edu (8.11.7/8.11.7/M-3.12) with ESMTP id h47IvGt19234 for ; Wed, 7 May 2003 14:57:16 -0400 (EDT) Received: from localhost (alfredo@localhost) by ringding.cs.cornell.edu (8.11.7/8.11.7/C-3.3) with SMTP id h47IvFu26600 for ; Wed, 7 May 2003 14:57:15 -0400 (EDT) Date: Wed, 7 May 2003 14:57:15 -0400 (EDT) From: Alfredo Cardenas Reply-To: Alfredo Cardenas To: chemistry@ccl.net Subject: Exposed surface area routine Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I am looking for a program (or subroutine) to compute surface area for residues in a protein. If it is written in fortran would be better. Thanks, Alfredo Cardenas alfredo@cs.cornell.edu From chemistry-request@server.ccl.net Wed May 7 13:04:32 2003 Received: from nature.Berkeley.EDU ([128.32.175.19]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47H4Vt16339 for ; Wed, 7 May 2003 13:04:31 -0400 Received: from localhost (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with ESMTP id 19CB626127F for ; Wed, 7 May 2003 10:04:32 -0700 (PDT) Received: from nature.Berkeley.EDU ([127.0.0.1]) by localhost (nature.Berkeley.EDU [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 02949-07 for ; Wed, 7 May 2003 10:04:31 -0700 (PDT) Received: from nature.berkeley.edu (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with SMTP id 61070261361 for ; Wed, 7 May 2003 10:04:04 -0700 (PDT) Received: from 128.32.27.14 (SquirrelMail authenticated user moconnor) by nature.Berkeley.EDU with HTTP; Wed, 7 May 2003 10:04:04 -0700 (PDT) Message-ID: <1101.128.32.27.14.1052327044.squirrel@nature.Berkeley.EDU> Date: Wed, 7 May 2003 10:04:04 -0700 (PDT) Subject: summary of DFT and H-bonding From: " Mary V. O'Connor" To: "computational chemistry" X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at nature.berkeley.edu In response to my question about the suitability of various functionals to handle hydrogen bonding, I received the following replies: 1.)J. Spanget-Larsen: Chem.Phys. 24 (1999) 2.) Jim Kress' site on his work on the water dimer: http://www.kressworks.com/Research/Quantum_Chemistry The actual URL is quite long, but a search using www.kressworks.com pulls up the site listing. The site itself is quite informative and beautifully designed. 3.)George Papamokos suggested J. Chem. Phys. (2001) 114 (9) 3949. I also found a reference for anyone who is approaching 3D ab initio periodic structure programs for the first time: Rev. Mod. Phys. Vol. 64 Number 4 1045-1097. This review covers a lot of ground. It might not be the most recent, but it certainly is a quite comprehensive guide to the concepts and theories in modelling the solid state. Thanks to everyone who answered my questions. Mary Mary V. O'Connor, Ph.D. Rm. 235 Hilgard Hall University of California Berkeley, CA 94720 From chemistry-request@server.ccl.net Wed May 7 15:26:54 2003 Received: from alchemy.chem.utoronto.ca ([142.150.224.224]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47JQst21212 for ; Wed, 7 May 2003 15:26:54 -0400 Received: from chem.utoronto.ca (zigoto [142.150.226.11]) by alchemy.chem.utoronto.ca (8.11.6/8.11.6) with ESMTP id h47JQoe27744 for ; Wed, 7 May 2003 15:26:50 -0400 Message-ID: <3EB95DFA.4010104@chem.utoronto.ca> Date: Wed, 07 May 2003 15:26:50 -0400 From: Jeremy Schofield Reply-To: cccc5@chem.utoronto.ca Organization: Department of Chemistry, University of Toronto User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.4) Gecko/20011126 Netscape6/6.2.1 X-Accept-Language: en-us MIME-Version: 1.0 To: chemistry@ccl.net Subject: SARS and 5th canadian computational chemistry conference Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit SARS and the Second Announcement and Call for Abstracts 5th Canadian Computational Chemistry Conference (CCCC5) http://www.chem.utoronto.ca/symposium/cccc5/ We are pleased to announce that the 5th annual Canadian Computational Chemistry Conference Chemical will be held in Toronto, Canada on July 27-30, 2003. We are delighted to report that the World Health Organization has lifted the travel advisory against Toronto on Wednesday, April 30th. A delegation of Canadian Health officials travelled to Geneva and met with Dr. Gro Harlem Brundtland and convinced him that the travel advisory was unwarranted. It is important to note that there have been no new cases in the community for over four weeks, a period of roughly 3 incubation periods of the disease. Life in Toronto is entirely normal and we consider the risk of infection to be minimal. Given these facts, the meeting is continuing as originally scheduled. The meeting is intended to foster the excellence of computational chemistry in Canada. One of the principal goals of the conference is to highlight the impact of computational chemistry in academia, industry and society. As in the previous incarnations of this meeting, a program covering major new directions in research and applications of the computational discipline has been put together, with a special emphasis on computational chemistry applied to biophysics and material science. For this purpose, we have prepared a program of speakers actively involved in developing new methods and applications of high performance computing in chemistry and related areas. The meeting will be held on the campus of the University of Toronto, with inexpensive rooms available on campus and in nearby hotels at special rates. Toronto is an exciting, diverse city with many attractions, ranging from excellent museums to fine dining. Since Toronto is the largest urban centre in Canada, travel to and from the city is easy and relatively inexpensive. The costs of the meeting are modest (all figures in Canadian dollars): Students/Post-docs: $100 (early) - $130 (After June 15) All others: $300 (early) - $330 (After June 15) Included in the prices above are registration, Banquet and Reception. This edition of the conference targets a number of areas in which computational chemistry has a large impact, including applications in material science, computational studies of transition pathways and rough energy landscapes, soluble and membrane proteins, advances in structure based drug design, self-assembly, membranes, and transport, in-silico adme/tox in drug discovery, and the development of new methods in quantum chemistry. A number of outstanding researchers have been invited for the fifth edition of this meeting, including: C. Bayly (Michigan) Emily Carter (UCLA) G.M. Crippen (Michigan) Gabriel Cruciani (ADME Perugia) Julian Gale (Imperial College of Science, Technology and Medicine ) Angel Garcia (LANL) Shekhar Garde (Rensselaer) Phillip Geissler (MIT) P. Grutenhuis (Deltagen) A. Jain (UCSF) Hannes Jonsson (Iceland) G. Klopman (Case Western) Leslie Kuhn (Michigan State) Glen Martyna (Indiana) U. Norinder (AstraZeneca) Gilles Peslherbe (Concordia) Enrico Purísima (BRI Montréal) D. Reichman (Harvard) Pierre-Nicolas Roy (Alberta) Michiel Sprik (Cambridge University) Peter Tieleman (Calgary) S. Wang (Michigan) T.B. Woolf (Johns Hopkins) Each session of the meeting will consist of a combination of a number of invited lectures complemented by several oral presentations selected from submitted abstracts. In addition, an important component of the conference will be two poster sessions covering all aspects of computational chemistry. Abstracts from all sectors including industry, academia and government are welcome. We strongly encourage you and any interested colleague to visit the conference web page, submit an abstract, and attend this informal, "Gordon Conference" style meeting. For submission of poster abstracts please go to our website (http://www.chem.utoronto.ca/symposium/cccc5/) and follow the instructions for electronic submission. We hope to see you there! The Organizing Committee: -------------------------- Jeremy Schofield Department of Chemistry, University of Toronto, http://www.chem.utoronto.ca/staff/JMS/schofield_j.html John S. Tse, Steacie Institute for Molecular Science National Research Council of Canada http://www.sims.nrc.ca/sims/theory_e.html Sanjay Srivastava, Chemistry Department AstraZeneca R&D Montreal http://www.astrazeneca-montreal.com Régis Pomès Structural Biology & Biochemistry, Hospital for Sick Children, Toronto, http://www.sickkids.on.ca/research/custom/profiles/pomes.asp From chemistry-request@server.ccl.net Wed May 7 14:19:08 2003 Received: from wuchem.wustl.edu ([128.252.127.200]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47IJ7t18368 for ; Wed, 7 May 2003 14:19:08 -0400 Received: from localhost (barnes@localhost) by wuchem.wustl.edu (8.11.6+Sun/8.11.6) with ESMTP id h47IGlL14189 for ; Wed, 7 May 2003 13:16:47 -0500 (CDT) Date: Wed, 7 May 2003 13:16:46 -0500 (CDT) From: B Barnes To: chemistry@ccl.net Subject: Gaussian98 + symmetry + elec. states Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I'm a longtime reader and infrequent poster to the list. I've encountered a very curious problem recently with gaussian98, attempting to do a MP2 single-point energy calculation on a benezenethiolate-gold molecule, C6H5SAu, with Cs symmetry. The basis set is cc-pVDZ for C/H/S and Stuttgart RSC 1997 ECP for Au (from the EMSL Gaussian Basis Set Library). Depending upon whether or not I enable use of symmetry, I get significantly different results (absolute electronic energies differ by about 100 kcal/mol). In fact, if you inspect the MO's produced, it appears the calc. actually converges to different electronic states. Lastly, this odd result is not unique to g98 -- when doing the calculation with NWChem, I also get different results depending on whether symmetry is enabled, but the reverse of g98: the result for g98 with symmetry is the same as NWChem without symmetry, and vice-versa! I contacted NWChem users/developers in a different forum; I expect CCL will be more familiar with Gaussian. So my questions are... what exactly is going on? How can I fix this problem so that I know the calculation is being done properly for the ground state? Attached below it my input file -- simply remove 'NoSymm' and you have my input file for the calc. without symmetry. If anyone is interested, I can also provide output. Thanks, Brian Barnes #P RMP2(RW )/GEN 5D Pseudo(Read) NoSymm Punch=(MO) Density Pop=(Full) benz_Au_geom_Cs_3_g98_ws 0 1 ! charge and multiplicity C 1.58336 3.55548 0.00000 H 1.58140 4.64991 0.00000 C 1.58431 2.84386 1.21149 H 1.58086 3.38176 2.16605 C 1.58431 1.43882 1.21987 H 1.59499 0.894548 2.17036 C 1.58653 0.718905 0.00000 C 1.58431 1.43882 -1.21987 H 1.59499 0.894548 -2.17036 C 1.58431 2.84386 -1.21149 H 1.58086 3.38176 -2.16605 S 1.55967 -1.04500 0.00000 Au -1.13836 -0.930645 0.00000 H 0 S 3 1.00 13.01000000 0.01968500 1.96200000 0.13797700 0.44460000 0.47814800 S 1 1.00 0.12200000 1.00000000 P 1 1.00 0.72700000 1.00000000 **** S 0 S 11 1.00 110800.00000000 0.00024800 16610.00000000 0.00192000 3781.00000000 0.00996200 1071.00000000 0.04029700 349.80000000 0.12860400 126.30000000 0.30348000 49.26000000 0.42143200 20.16000000 0.23078100 5.72000000 0.01789700 2.18200000 -0.00297500 0.43270000 0.00085000 S 11 1.00 110800.00000000 -0.00006900 16610.00000000 -0.00052800 3781.00000000 -0.00279700 1071.00000000 -0.01126500 349.80000000 -0.03888300 126.30000000 -0.09950200 49.26000000 -0.19974000 20.16000000 -0.12336000 5.72000000 0.51319400 2.18200000 0.60712000 0.43270000 0.03967500 S 11 1.00 110800.00000000 0.00002000 16610.00000000 0.00015300 3781.00000000 0.00081000 1071.00000000 0.00329000 349.80000000 0.01129700 126.30000000 0.02963900 49.26000000 0.05998500 20.16000000 0.04132500 5.72000000 -0.20747400 2.18200000 -0.39288900 0.43270000 0.63284000 S 1 1.00 0.15700000 1.00000000 P 7 1.00 399.70000000 0.00447500 94.19000000 0.03417100 29.75000000 0.14425000 10.77000000 0.35392800 4.11900000 0.45908500 1.62500000 0.20638300 0.47260000 0.01021400 P 7 1.00 399.70000000 -0.00116300 94.19000000 -0.00865700 29.75000000 -0.03908900 10.77000000 -0.09346300 4.11900000 -0.14799400 1.62500000 0.03019000 0.47260000 0.56157300 P 1 1.00 0.14070000 1.00000000 D 1 1.00 0.47900000 1.00000000 **** AU 0 S 2 1.00 30.19653700 0.00473300 9.72597300 -0.35438200 S 1 1.00 5.08040600 1.00000000 S 1 1.00 1.72265700 1.00000000 S 1 1.00 0.72645900 1.00000000 S 1 1.00 0.09035400 1.00000000 S 1 1.00 0.02210600 1.00000000 S 1 1.00 0.00641500 1.00000000 P 4 1.00 13.83821900 0.03617900 5.19578700 -0.32830300 1.79804500 0.66538800 0.66610500 0.55266600 P 1 1.00 0.15433600 1.00000000 P 1 1.00 0.03400000 1.00000000 D 2 1.00 6.33700100 -0.04410300 1.48069700 0.46211500 D 1 1.00 0.52838200 1.00000000 D 1 1.00 0.17111700 1.00000000 D 1 1.00 0.04551200 1.00000000 **** C 0 S 8 1.00 6665.00000000 0.00069200 1000.00000000 0.00532900 228.00000000 0.02707700 64.71000000 0.10171800 21.06000000 0.27474000 7.49500000 0.44856400 2.79700000 0.28507400 0.52150000 0.01520400 S 8 1.00 6665.00000000 -0.00014600 1000.00000000 -0.00115400 228.00000000 -0.00572500 64.71000000 -0.02331200 21.06000000 -0.06395500 7.49500000 -0.14998100 2.79700000 -0.12726200 0.52150000 0.54452900 S 1 1.00 0.15960000 1.00000000 P 3 1.00 9.43900000 0.03810900 2.00200000 0.20948000 0.54560000 0.50855700 P 1 1.00 0.15170000 1.00000000 D 1 1.00 0.55000000 1.00000000 **** AU 0 AU-ECP 4 60 g potential 1 2 1.00000000 0.00000000 s-g potential 2 2 13.20510000 426.70984000 2 6.60255000 35.93882400 p-g potential 2 2 10.45202000 261.16102300 2 5.22601000 26.62628400 d-g potential 2 2 7.85110000 124.75683100 2 3.92555000 15.77226000 f-g potential 2 2 4.78980000 30.56847500 2 2.39491000 5.18377400 9,0 From chemistry-request@server.ccl.net Wed May 7 14:56:28 2003 Received: from bureau6.utcc.utoronto.ca ([128.100.132.16]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h47IuSt19825 for ; Wed, 7 May 2003 14:56:28 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1126]) by bureau6.utcc.utoronto.ca with SMTP id <464198-14570>; Wed, 7 May 2003 14:56:15 -0400 From: "William Wei" To: "CCLers" Subject: Cartesian convert to Z-matrix? Date: Wed, 7 May 2003 14:57:32 -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 Dear CCLers, Does anyone know a free software can convert Cartesian coordinates to Z-matrix? Thanks. Have a good day! William ------------------------- William Wei Faculty of Pharmacy 19 Russell Street Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william@phm.utoronto.ca william.wei@utoronto.ca Http://phm.utoronto.ca/~william