From chemistry-request@ccl.net Fri May 14 03:04:52 2004 Received: from sigfrido.unito.it (sigfrido.unito.it [130.192.119.69]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4E84okh018161 for >ccl.net>; Fri, 14 May 2004 03:04:51 -0500 Received: (from root@localhost) by sigfrido.unito.it (8.12.antani) id i4E87BlU022606; Fri, 14 May 2004 10:07:11 +0200 Received: from ares.unito.it (ares.unito.it [130.192.119.49])by sigfrido.unito.it (8.12.antani) with ESMTP id i4E87Awm022555;Fri, 14 May 2004 10:07:10 +0200 Received: from ares (130.192.119.49) by ares.unito.it (7.0.018)id 409270290005CDA1; Fri, 14 May 2004 10:04:59 +0200 Message-ID: <3028423.1084521899664.JavaMail.root@ares> Date: Fri, 14 May 2004 10:04:59 +0200 (CEST) From: dario longo >unito.it> Reply-To: dario longo >unito.it> To: help<>gaussian.com Subject: R: Re: CCL:problem of Gd-complexes with Gaussian03 Cc: chemistry<>ccl.net Mime-Version: 1.0 Content-Type: text/plain;charset="UTF-8" Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.7 X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net gaussian wrote: >Dr. Longo, >I can't identify your site. This was included with Rev. B.05, >which revision do you have? dear guassian, i'm a PhD student at University of Turin, Italy, Department of Chemistry IFM. We have a site license unito and we work with g03 Rev.B.05 Dear CCL, I tried to perform geometry optimization of Gd-complexes with ECP of Dolg and Stoll and I tried to force it by specifying Guess = Core (as suggested by gaussian) but with gaussian03revB05 after the first cycle I still obtain the follow error: Leave Link 302 at Thu May 13 17:56:17 2004, MaxMem= 6291456 cpu: 2.3 (Enter /opt/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 13 17:56:18 2004, MaxMem= 6291456 cpu: 0.1 (Enter /opt/gaussian/g03/l401.exe) Odd number of core electrons in MinBas. Error termination via Lnk1e in /opt/gaussian/g03/l401.exe at Thu May 13 17:56:18 2004. Job cpu time: 0 days 0 hours 49 minutes 22.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 14 Scr= 1 this is the file.com: #P RHF/gen pseudo=read 5d 7f test guess=core opt gfp cariche gd_dota rhf geom min -1 1 N 1.643971 -1.252033 -0.976609 N -1.271029 -1.647033 -1.009609 N -1.644029 1.251967 -0.977609 N 1.270971 1.646967 -1.009609 O 2.223971 -0.005033 1.425391 O -0.173029 -2.218033 1.446391 O -2.224029 0.004967 1.425391 O 0.172971 2.217967 1.446391 C 1.068971 -2.631033 -1.607609 C -0.338029 -2.376033 -2.157609 C -2.552029 -1.032033 -1.801609 C -2.202029 0.378967 -2.257609 C -1.069029 2.630967 -1.607609 C 0.337971 2.375967 -2.157609 C 2.551971 1.031967 -1.801609 C 2.202971 -0.378033 -2.257609 C 3.448971 -0.705033 1.007391 C 3.077971 -1.704033 -0.120609 C -1.050029 -3.357033 1.090391 C -1.933029 -2.955033 -0.113609 C -3.449029 0.704967 1.006391 C -3.078029 1.703967 -0.120609 C 1.049971 3.356967 1.091391 C 1.932971 2.954967 -0.112609 O 4.583971 -0.471033 1.405391 O -1.061029 -4.464033 1.612391 O -4.584029 0.470967 1.405391 O 1.060971 4.463967 1.612391 H 1.762971 -2.949033 -2.393609 H 1.068971 -3.395033 -0.821609 H -0.313029 -1.705033 -3.022609 H -0.834029 -3.300033 -2.470609 H -2.776029 -1.698033 -2.642609 H -3.411029 -1.034033 -1.124609 H -3.067029 0.904967 -2.675609 H -1.415029 0.362967 -3.017609 H -1.763029 2.948967 -2.393609 H -1.069029 3.394967 -0.821609 H 0.833971 3.300967 -2.469609 H 0.313971 1.705967 -3.022609 H 3.410971 1.034967 -1.123609 H 2.775971 1.697967 -2.641609 H 3.066971 -0.905033 -2.674609 H 1.415971 -0.363033 -3.017609 H 3.881971 -1.769033 -0.858609 H 2.893971 -2.690033 0.320391 H -2.051029 -3.793033 -0.805609 H -2.913029 -2.638033 0.259391 H -3.882029 1.768967 -0.859609 H -2.894029 2.689967 0.320391 H 2.912971 2.637967 0.259391 H 2.050971 3.792967 -0.805609 Gd -0.000029 -0.000033 0.681391 C 0 3-21g **** N 0 3-21g **** O 0 3-21g **** H 0 3-21g **** Gd 0 S 3 1.0 7.925043 -0.152264 6.271759 0.493923 2.590913 -1.294553 S 1 1.0 0.642509 1.0 S 1 1.0 0.312826 1.0 S 1 1.0 0.058480 1.0 S 1 1.0 0.026924 1.0 P 3 1.0 5.205055 0.114143 3.111021 -0.442610 0.743765 1.166532 P 1 1.0 0.312702 1.0 P 1 1.0 0.094375 1.0 P 1 1.0 0.033614 1.0 D 3 1.0 2.534209 -0.039487 0.806732 0.390831 0.320355 0.701628 D 1 1.0 0.124207 1.0 D 1 1.0 0.048091 1.0 **** Gd OPOT 3 53 D AND UP 1 2 1.26200 8.8497760 S-F 2 2 5.02602 139.6016199 2 2.51301 -6.8796943 P-F 2 2 4.3022 79.8738240 2 2.15113 0.9384190 D-F 2 2 3.0011 32.709729 2 1.5055 1.241952 Thanks, Dario Longo PhD student Dario Longo Department of Chemistry IFM University of Turin, Italy dario.longo<>unito.it _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex From chemistry-request@ccl.net Fri May 14 06:02:51 2004 Received: from mail-gw.vnuhcm.edu.vn (server.hcmier.edu.vn [203.162.44.57] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EB2Kkh027481 for ; Fri, 14 May 2004 06:02:29 -0500 Received: (from amavis@localhost) by mail-gw.vnuhcm.edu.vn (8.12.8/8.12.8) id i4EAxhU3031377 for chemistry=at=ccl.net; Fri, 14 May 2004 17:59:43 +0700 Received: from vnuserv.vnuhcm.edu.vn (vnuserv.vnuhcm.edu.vn [172.16.1.2]) by mail-gw.vnuhcm.edu.vn (8.12.8/8.12.8) with ESMTP id i4EAxf9q031366 for ; Fri, 14 May 2004 17:59:41 +0700 Received: from Services.hcmuns.edu.vn ([172.29.1.2]) by vnuserv.vnuhcm.edu.vn (8.9.3/8.8.7) with SMTP id LAA27487; Fri, 14 May 2004 11:04:40 GMT Received: from Server.vnuhcm.edu.vn. by VNU-Gateway with ESMTP Ver (1.1Plus) for recipient addresses : Received: from webserver.csc.hcmuns.edu.vn (Mailbox.hcmuns.edu.vn [172.29.14.10]) by Services.hcmuns.edu.vn (8.12.10/8.12.8) with ESMTP id i4EAM28k029359 for ; Fri, 14 May 2004 17:22:02 +0700 Received: from hcmuns.edu.vn (localhost [127.0.0.1]) by webserver.csc.hcmuns.edu.vn (8.12.11/8.12.11) with ESMTP id i4EAdYRB025731 for ; Fri, 14 May 2004 17:39:41 +0700 (GMT) From: "Phung Quan - Khoa Hoa" To: CHEMISTRY=at=ccl.net Reply-To: quanph=at=hcmuns.edu.vn Subject: Define O3LYP in Gaussian03 Date: Fri, 14 May 2004 17:39:34 +0700 Message-Id: <20040514103547.M15408=at=hcmuns.edu.vn> X-Mailer: Open WebMail 2.00 20030325 X-OriginatingIP: 134.58.49.72 (quanph) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 X-Virus-Scanned: by AMaViS 0.3.13pre2 X-Spam-Status: No, hits=1.0 required=7.5 tests=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 Dear all, I've would like to define the methoad O3LYP in Gaussain 03. O3LYP = 0.1161XHX + 0.9262XS + 0.8133OPTX + 0.19VWN5 + 0.81LYP Please, help me the way to define it in Gaussian03. Thanks, ======================================================= Phung Quan Falculty of Chemistry University of Natural Sciences, VietNam National University of HoChiMinh City 227 Nguyen Van Cu St., Dist. 5, HoChiMinh City, VietNam Email: quanph=at=hcmuns.edu.vn or quanph_2000=at=hotmail.com or quanph_2000=at=yahoo.com quan.phung=at=chem.kuleuven.ac.be From chemistry-request@ccl.net Fri May 14 09:20:55 2004 Received: from prserv.net (asmtp2.prserv.net [32.97.166.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EEKskh005723 for ; Fri, 14 May 2004 09:20:54 -0500 Received: from goofy (dhcp065-029-074-207.indy.rr.com[65.29.74.207]) by prserv.net (asmtp2) with SMTP id <2004051414230725204fo68ae> (Authid: jmmckel); Fri, 14 May 2004 14:23:08 +0000 Message-ID: <000501c439be$eee597d0$6401a8c0@goofy> From: "John McKelvey" To: "Phung Quan - Khoa Hoa" , References: <20040514103547.M15408{at}hcmuns.edu.vn> Subject: Re: CCL:Define O3LYP in Gaussian03 Date: Fri, 14 May 2004 09:22:48 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net A GOOGLE search on O3LYP points to the on line manual at Gaussian.com John McKelvey ----- Original Message ----- From: "Phung Quan - Khoa Hoa" To: Sent: Friday, May 14, 2004 5:39 AM Subject: CCL:Define O3LYP in Gaussian03 > Dear all, > > I've would like to define the methoad O3LYP in Gaussain 03. > O3LYP = 0.1161XHX + 0.9262XS + 0.8133OPTX + 0.19VWN5 + 0.81LYP > Please, help me the way to define it in Gaussian03. > > Thanks, > > ======================================================= > Phung Quan > Falculty of Chemistry > University of Natural Sciences, > VietNam National University of HoChiMinh City > 227 Nguyen Van Cu St., Dist. 5, > HoChiMinh City, VietNam > Email: quanph{at}hcmuns.edu.vn or > quanph_2000{at}hotmail.com or quanph_2000{at}yahoo.com > quan.phung{at}chem.kuleuven.ac.be > > > > > -= 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 Fri May 14 06:59:22 2004 Received: from mail.zrz.tu-berlin.de (mail.zrz.TU-Berlin.DE [130.149.4.15]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EBxLkh030341 for ; Fri, 14 May 2004 06:59:21 -0500 Received: from localhost ([127.0.0.1] helo=mail.zrz.TU-Berlin.DE) by mail.zrz.tu-berlin.de with esmtp (exim-4.34) for id 1BObNn-0000p3-M5; Fri, 14 May 2004 14:01:43 +0200 Received: from mail.zrz.TU-Berlin.DE ([130.149.4.15]) by mail.zrz.TU-Berlin.DE (MailMonitor for SMTP v1.2.2 ) ; Fri, 14 May 2004 14:01:43 +0200 (CEST) Received: from mailbox.tu-berlin.de ([130.149.4.18]) by mail.zrz.tu-berlin.de with esmtp (exim-4.34) for id 1BObNn-0000of-Kr; Fri, 14 May 2004 14:01:43 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.169.143]) by mailbox.tu-berlin.de with esmtp (exim-4.34) id 1BObNn-0000zK-Bi; Fri, 14 May 2004 14:01:43 +0200 Mime-Version: 1.0 X-Sender: chwu0531$at$mailbox.zrz.tu-berlin.de Message-Id: In-Reply-To: <20040514103547.M15408$at$hcmuns.edu.vn> References: <20040514103547.M15408$at$hcmuns.edu.vn> Date: Fri, 14 May 2004 14:01:42 +0200 To: "Phung Quan - Khoa Hoa" From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:Define O3LYP in Gaussian03 Cc: chemistry$at$ccl.net Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" X-Virus-Scanned: Sophos MailMonitor on mail.zrz.tu-berlin.de; Fri, 14 May 2004 14:01:43 +0200 X-Spam-Status: No, hits=1.9 required=7.5 tests=MY_BAD_DOT,NO_RDNS2, RM_ft_Iso8859 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i4EBxMkh030345 >Dear all, > >I've would like to define the methoad O3LYP in Gaussain 03. >O3LYP = 0.1161XHX + 0.9262XS + 0.8133OPTX + 0.19VWN5 + 0.81LYP >Please, help me the way to define it in Gaussian03. > >Thanks, > I guess there is no way to define this (via the input) in G03. Even the B3LYP version which uses 0.19VWN5 (which is used by nearly all quantum chemical programs except Gaussian) requires a modification of the source code. +---------------------------------+----------------------------------+ | Prof. Christoph van W|llen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitdt Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Stra_e des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen$at$TU-Berlin.De | +---------------------------------+----------------------------------+ -- From chemistry-request@ccl.net Fri May 14 07:47:48 2004 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4ECljkh032565 for ; Fri, 14 May 2004 07:47:46 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.6) with ESMTP id i4ECo7pe017506; Fri, 14 May 2004 15:50:07 +0300 (EEST) (envelope-from tamulis)at(mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.6/Submit) with ESMTP id i4ECo6QD017502; Fri, 14 May 2004 15:50:06 +0300 (EEST) Date: Fri, 14 May 2004 15:50:06 +0300 (EEST) From: Arvydas Tamulis To: Per-Ola Norrby cc: Sei-Hwan Kim , Subject: Re: CCL:The pi-pi stacking of hetero-aromatic ring In-Reply-To: Message-ID: <20040514152353.J13535-100000)at(mserv.itpa.lt> 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 Dear Per-Ola Norrby, Your notice is very interesting also for me because we recently optimized geometry of supramolecule of artificial photosynthetic system containing sensibilizator molecule: N,N,N',N'-tetramethyl-naphthalene-1,4-diamine and lipid molecule (we done optimization by HF 6-31G). To my great suprise N,N,N',N'-tetramethyl-naphthalene-1,4-diamine and lipid molecules arranged almost perpendicular. Seems your notice confirms our received optimization result. While I still am not sure for my obtained result because it was done by HF 6-31G. I have plans to repeat optimization using DFT PBE 6-31++G* where exist possibility to include fine effects of quantum mechanical dispersion van-der-Waals interactions. I hope that finally I will get compromise result where coulomb interactions are competiting with fine quantum mechanical dispersion (pi-pi stacking) attraction forces. Concluding of my opinion: if one use very good DFT potential or multiconfigurational methods where are accounting specific quantum mechanical dispersion forces, the stacking should be tilted by some angle depending on the competition of coulomb attraction-repulsion forces and quantum mechanical dispersion attraction forces. With best regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics and Spintronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: tamulis)at(itpa.lt or arvydas_tamulis)at(yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 Phones: +370-5-2625036 or +370-5-2620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-69919397 ******************************************************************* On Thu, 13 May 2004, Per-Ola Norrby wrote: > Sei-Hwan Kim wrote: > > >Dear CCLers > > > >I am looking for a reference to the pi-pi stacking of hetero-aromatic ring. > > ( face to edge, offset, face to face ) > > I'd like to comment on a serious misnomer here. The > interaction between two aromatic rings is frequently called pi-pi > stacking, which implies an attractive interaction between the > pi-clouds. In the wast majority of experimental cases, there is no > such attraction, two negative pi-clouds repel each other! Only in > the case of strong lowering of a LUMO and/or raising of a HOMO does > two pi-faces attract each other (like in oxidized donor stacks, or > possibly in the case of nitrobenzene with aniline). It was shown a > few decades ago (by Liljefors and Pettersson) that the attractive > interactions of two benzene rings with each other (face to edge or > offset) can be represented by simple electrostatic effects. The > hydrogens are slightly positive, the carbons slightly negative (about > 0.15, a C-H dipole of 0.6 D). In all stable situations, the > hydrogens of one ring are situated over the face of another ring. > Inclusion of this effect is the reason why most current molecular > mechanics programs give good results for aromatic interaction. See, > for example, Houk's computational study of the Wilcox torsional > balance a few years ago. > > Thus, I'd propose reserving the term "pi-pi stacking" for the > very rare cases where two very different aromatic rings are in a > perfect face to face arrangement, and use the more correct "CH-pi > interaction" for the more common cases of benzene-like molecules > interacting with each other. > > /Per-Ola > -- > Per-Ola Norrby, Assoc. Professor, http://organisk.kemi.dtu.dk/PON/ > Technical University of Denmark, Department of Chemistry > Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark > Email: pon)at(kemi.dtu.dk tel +45-45252123, fax +45-45933968 > > > -= 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 Fri May 14 08:37:44 2004 Received: from cyrrus.inifta.unlp.edu.ar (cyrrus.inifta.unlp.edu.ar [163.10.21.130]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EDbfkh003021 for ; Fri, 14 May 2004 08:37:42 -0500 Received: from inifta.unlp.edu.ar (unknown [::ffff:10.1.1.38]) by cyrrus.inifta.unlp.edu.ar (Postfix) with ESMTP id 33C963A35; Fri, 14 May 2004 10:49:59 +0200 (CEST) Message-ID: <40A4CC9B.9090609!at!inifta.unlp.edu.ar> Date: Fri, 14 May 2004 10:41:47 -0300 From: Victor Ranea Organization: INIFTA User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6b) Gecko/20031221 Thunderbird/0.4 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Shaji Chempath Cc: CHEMISTRY!at!ccl.net Subject: Re: CCL:Slab Calculations References: <40A40CDB.2060306!at!berkeley.edu> In-Reply-To: <40A40CDB.2060306!at!berkeley.edu> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=3.8 required=7.5 tests=DATE_IN_FUTURE_03_06,NO_RDNS 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 Shanji, I am using the CASTEP code from Cambridge University (UK) for this type of calculations (adsorption of small molecules on metal surfaces (Pt, Pd, Ag, etc)), but not for oxides (see, among others, (1) Physical Review Letters, V 90, N 21, 216102 (2003) and (2) Physical Review Letters, V 92, N13, 136104 (2004)). Cheers, Vmctor. Dr. Vmctor A. Ranea CONICET. INIFTA. Faculty of Sciences. University of La Plata. Argentina. Shaji Chempath wrote: > Dear CCLers, > > Could you please tell me what are the commonly used programs for > calculating the structures of surfaces with DFT level theory. > I have seen that CPMD, VASP, NWCHEM, and CRYSTAL03 are capable of > doing such calculations, but I have not used any of those. > Specifically I want to study the adsorption of small molecules on > different surfaces of ZrO2 crystals. I will have to use > pseudopotentials for Zr. If anybody can recommend me some softwares > that will do the job that will be great. I promise to post a summary > of available softwares and their limitations. > > I notice that Gaussian (G03) has periodic (PBC) caluclations. If > anybody has experience with this and can share it with me that will be > great. > > Thanks a lot, > > Shaji > > > > > > > -= 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 Fri May 14 11:04:47 2004 Received: from www4.ctimail.com (www4.ctimail.com [203.186.94.49]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4EG4ekh012242 for ; Fri, 14 May 2004 11:04:44 -0500 Received: (from cgiuser@localhost) by www4.ctimail.com (8.10.1/8.10.1) id i4EG6ve24347; Sat, 15 May 2004 00:06:57 +0800 (HKT) Date: Sat, 15 May 2004 00:06:57 +0800 (HKT) Message-Id: <200405141606.i4EG6ve24347!at!www4.ctimail.com> X-Authentication-Warning: www4.ctimail.com: cgiuser set sender to skpang!at!ctimail.com using -f From: skpang!at!ctimail.com To: chemistry!at!ccl.net Subject: AUG-cc-pVDZ exponent (CISD?) Cc: X-Spam-Status: No, hits=0.5 required=7.5 tests=NO_REAL_NAME 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 all, Are all exponents of primitive gaussian functions (s, p,d(polarization function) and diffuse function) in AUG-cc-pVDZ optimized by CISD? Best regards, Patrick My e-mail address is skpang!at!ctimail.com