From chemistry-request@ccl.net Sat Sep 18 00:30:16 2004 Received: from egateway.symyx.com (mail-server.symyx.com [63.98.209.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8I5UE1O026707 for ; Sat, 18 Sep 2004 00:30:14 -0500 Received: from XENA2000.symyx.com (xena2000.symyx.com [172.16.13.202]) by egateway.symyx.com (8.12.9/8.12.9) with ESMTP id i8I5dbtc018841 for ; Fri, 17 Sep 2004 22:39:38 -0700 (PDT) Received: from XENA2000.symyx.com ([172.16.13.202]) by XENA2000.symyx.com with InterScan Messaging Security Suite; Fri, 17 Sep 2004 22:40:18 -0700 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C49D41.FB453D3C" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: Call for Papers Date: Fri, 17 Sep 2004 22:40:18 -0700 Message-ID: <434B90BC7B0F2C45945D653A6B4C5F39054749F9*at*xena2000.symyx.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Call for Papers Thread-Index: AcSdQc2nD6uVuX44QQq6Ob+UnZct4Q== From: "Mitch Miller" To: X-Spam-Status: No, hits=4.2 required=7.5 tests=EXCUSE_16,HTML_50_60, HTML_MESSAGE,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C49D41.FB453D3C Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Colleagues, =20 When you carry out one experiment per week, you can store your results on cards or in a paper notebook and analyze the numbers using a slide rule. When you run a thousand experiments per day, your requirements change. The results of your experiments are captured electronically and the systems you used to query, browse and analyze your data better be fast and more intelligent. =20 At the American Chemical Society National Meeting next Spring in San Diego (March 13-17, 2005) the Division of Chemical Information will present a symposium on 'Informatics and High Throughput Experimentation' and we are looking for speakers. =20 Does your organization have a novel strategy for handling high throughput experimental data? Do you have an interesting application to share? An architecture you're working on? =20 Please consider giving a talk at the symposium in San Diego! =20 The best way to submit an abstract is online at http://oasys.acs.org/ =20 If you have any questions or need help, please contact me at mmiller*at*symyx.com or 801/569-1390. =20 Thanks, Mitch Miller =20 =20 =20 Mitchell Miller, Ph.D. Principal Software Engineer Symyx Discovery Tools Voice: 801 569-1390 mmiller*at*symyx.com =3D=3D=3D=3D=3D=3D=3D Notice: This e-mail message, together with any attachments, contains information of Symyx Technologies, Inc. that may be confidential, proprietary, copyrighted, privileged and/or protected work product, and is meant solely for the intended recipient. If you are not the intended recipient, and have received this message in error, please contact the sender immediately, permanently delete the original and any copies of this email and any attachments thereto. =20 --- Outgoing mail is certified Virus Free. Checked by AVG anti-virus system (http://www.grisoft.com). Version: 6.0.764 / Virus Database: 511 - Release Date: 9/15/2004 ------_=_NextPart_001_01C49D41.FB453D3C Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Colleagues,

When you carry out one = experiment per week, you can store your results on cards or in a paper notebook and analyze the numbers using a slide rule. When you run a thousand experiments per day, your requirements change. The results of your experiments are captured electronically and the systems you used to = query, browse and analyze your data better be fast and more = intelligent.

At the American Chemical = Society National Meeting next Spring in San Diego (March 13-17, = 2005) the Division of = Chemical Information will present a symposium on ‘Informatics and High = Throughput Experimentation’ and we are looking for = speakers.

Does your organization have = a novel strategy for handling high throughput experimental data? Do you = have an interesting application to share? An architecture you’re = working on?

Please consider giving a talk at the symposium in = San = Diego!

The best way to submit an abstract is online at http://oasys.acs.org/

If you have any questions or need help, please = contact me at mmiller*at*symyx.com or = 801/569-1390.

Thanks,

Mitch Miller

Mitchell Miller, Ph.D.
Principal Software Engineer
Symyx Discovery Tools

Voice: 801 = 569-1390

mmiller*at*symyx.com
=3D=3D=3D=3D=3D=3D=3D
Notice: This e-mail message, together with any attachments, contains = information of Symyx Technologies, Inc. that may be confidential, proprietary, = copyrighted, privileged and/or protected work product, and is meant solely for the = intended recipient. If you are not the intended recipient, and have received this message in error, please contact the sender immediately, permanently = delete the original and any copies of this email and any attachments = thereto.

---
Outgoing mail is certified Virus Free.
Checked by AVG anti-virus system (http://www.grisoft.com).
Version: 6.0.764 / Virus Database: 511 - Release Date: 9/15/2004

------_=_NextPart_001_01C49D41.FB453D3C-- From chemistry-request@ccl.net Sat Sep 18 08:39:07 2004 Received: from mail2.iitk.ac.in (delhi-203.197.196-2.vsnl.net.in [203.197.196.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8IDd4eO001816 for ; Sat, 18 Sep 2004 08:39:06 -0500 Received: from antivirus.cc.iitk.ac.in (antivirus.cc.iitk.ac.in [172.31.1.102]) by mail2.iitk.ac.in (8.12.8/8.12.8) with SMTP id i8IEKwTV024175; Sat, 18 Sep 2004 19:51:49 +0530 Received: (from apah [172.31.1.6]) by antivirus.cc.iitk.ac.in (SMSSMTP 4.0.0.59) with SMTP id M2004091819243812883 ; Sat, 18 Sep 2004 19:24:38 +0530 Date: Sat, 18 Sep 2004 18:59:08 +0530 (IST) From: Bhabani Shankar Mallik phd chm X-X-Sender: mbhabani|at|apah.cc.iitk.ac.in To: Yan Zhao cc: chemistry|at|ccl.net Subject: Re: CCL:BSSE correction for water trimer In-Reply-To: <200409180019.i8I0JgFY021290|at|qix.software.umn.edu> Message-ID: References: <200409180019.i8I0JgFY021290|at|qix.software.umn.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.1 required=7.5 tests=RM_fw_FromIsPhras2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Yan, Thanks for your response, but I need the z-matrix for trimer. In dimer we are specifying two types according to two water molecules. What will be designation in case of trimer ? Thanks in advance, Bhabani -------------------------------------------------------------------------- On Fri, 17 Sep 2004, Yan Zhao wrote: > On 17 Sep 2004, Bhabani Shankar Mallik phd chm wrote: > > > > Dear All, > > > > Can anyone tell , how to use the counterpoise keyword and other options > in > > z-matrix of water trimer to calculate BSSE correction in G03 ? It will be > > greatly appreciated if someone could provide me with the z-matrix for > > this. > > > > It is possible to calculate BSSE by step by step method.But I want to > > calculate using counterpoise keyword in G03.SO that in output file > > I will have BSSE =******** and corrected energy = ******* > > > > Thanks in advance, > > Bhabani > > > > > Example: > > Input file for MPW1B95/DIDZ optimization for water dimer with couterpoise > correction turned on. > > > ____________________________________________________________________ > > %mem=500mb > #mpwb95/6-31+g(d,p) iop(3/76=0690003100) > opt=maxcycle=50 scf=(xqc,tight) counterpoise=2 > > (H2O)2 > > 0 1 > O, 0.0, 0.0, 0.0, 1 > H,1,B1, 1 > H,1,B2,2,A1,1 > O,1,MRe,3,A2,2,D1,0,2 > H,4,B4,1,A3,3,D2,0,2 > H,4,B5,1,A4,3,D3,0,2 > Variables: > B1=0.96926859 > B2=0.95934099 > MRe=2.86873849 > B4=0.96121628 > B5=0.96121804 > A1=105.91790472 > A2=110.09138901 > A3=111.75488947 > A4=110.84265915 > D1=0.25786221 > D2=-120.99809649 > D3=120.90898203 > > > > ___________________________________________________________________ > > *************************************** > Yan Zhao yzhao|at|chem.umn.edu > Smith Hall 232 (612)-625-5311 > Department of Chemistry > University of Minnesota > 207 Pleasant St SE > Minneapolis, MN 55455 > *************************************** > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY|at|ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST|at|ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow|at|nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Sat Sep 18 05:50:29 2004 Received: from lgsx14.lg.ehu.es (lgsx14.lg.ehu.es [158.227.2.29]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8IAoNvg012690 for ; Sat, 18 Sep 2004 05:50:28 -0500 Received: from lgsx14.lg.ehu.es (localhost [127.0.0.1]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i8IB0TaC000421 for ; Sat, 18 Sep 2004 13:00:29 +0200 (MEST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx14.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i8IB0Tuh000409 for ; Sat, 18 Sep 2004 13:00:29 +0200 (MEST) Date: Sat, 18 Sep 2004 13:00:29 +0200 (MET DST) From: VITORIA GARCIA Pablo To: chemistry_at_ccl.net Subject: File IO error in Gaussian 03 (SAC-CI job) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I have been running Gaussian 03, compiled with Intel ifc 7.1, on Mandrake Linux 9.2 for quite a while. Now, I have trouble with SAC-CI calculations and .rwf files. I am well aware with the 2GB (wich I know it is not problem in my system) and 16GB file limits (wich I avoid splitting the .rwf file). I am trying to calculate several excited states of a closed shell coordination compound (406 active MOs, using 1.2GB memory). The job creates quite big .rwf files, so I split the .rwf file like: %rwf=/scratch/1,10GB,/scratch/2,10GB,/scratch/3,10GB (I also tried 16GB or 15GB instead of 10GB, but with the same result) Link 804 (transformation of the integrals), after creating the files: 10737418240 sep 18 12:43 /scratch/1.rwf 9288327168 sep 18 12:48 /scratch/2.rwf 0 sep 18 12:27 /scratch/3.rwf ends with the following error: (Enter /usr/local/g03/l804.exe) Closed-shell transformation, MDV= 157286400 ITran=5 ISComp=3. NSym= 4 Non-zero integrals 857477527 Number non-zero integrals in triangle 857477527 Number of non-zero integrals up to 514045306 NSym= 4 Non-zero integrals 857477527 Number non-zero integrals in triangle 857477527 Number of non-zero integrals up to 514045306 Semi-Direct transformation. ModeAB= 4 MOrb= 406 LenV= 143118181 LASXX= 857477527 LTotXX= 857477527 LenRXX= 857477527 LTotAB= 0 MaxLAS= -513817231 LenRXY= 0 NonZer= 1714955054 LenScr= -1 LnRSAI= -1046215052 LnScr1= 578161070 LExtra= 0 Total= 389423544 MaxDsk= -1 SrtSym= T ITran= 5 Internal consistency error detected in FileIO for unit 1 I= 5 J= 0. . The same happens if I decrease (or increase) the active space: the .rwf files get smaller (or bigger) but the job ens with the same error. Since this is my first serious SAC-CI calculation, I would be very grateful if someone could help me. Best regards Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Address: Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap_at_lg.ehu.es Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 --------------------------------------------------------------------------------