From chemistry-request@ccl.net Tue Mar 8 01:13:04 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j286D3u8028399 for ; Tue, 8 Mar 2005 01:13:03 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j286D3k9028397 for chemistry :: ccl.net; Tue, 8 Mar 2005 01:13:03 -0500 Date: Tue, 8 Mar 2005 01:13:03 -0500 Message-Id: <200503080613.j286D3k9028397 :: server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request :: ccl.net using -f From: "Huzeifa, , Ismail" To: chemistry :: ccl.net X-Web-Message-Number: 050308011212-28305 Subject: W:wavefunction output in Gaussian 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, I am performing a Hartree-Fock calculation on the diatomic molecule, MgCl+ ion using Gaussian 03. I am interested in the optimized wavefunction of the singlet state. Is there an output option in Gaussian to output the complete antisymmetric wavefunction of the 7 valence electrons? Thanks, Huzeifa huz :: hercules88.mit.edu From chemistry-request@ccl.net Mon Mar 7 17:00:05 2005 Received: from chem.umn.edu (chemsun.chem.umn.edu [128.101.157.2]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j27M03u8028081 for ; Mon, 7 Mar 2005 17:00:03 -0500 Received: (qmail 78774 invoked from network); 7 Mar 2005 21:00:02 -0000 Received: from unknown (HELO ?128.101.161.71?) (128.101.161.71) by 0 with SMTP; 7 Mar 2005 21:00:02 -0000 In-Reply-To: References: Mime-Version: 1.0 (Apple Message framework v619.2) Content-Type: multipart/alternative; boundary=Apple-Mail-1-925498707 Message-Id: Cc: chemistry #%# ccl.net From: Christopher Cramer Subject: Re: CCL:a question about Koopmans' theorem Date: Mon, 7 Mar 2005 15:00:01 -0600 To: "Dr. Daniel Glossman-Mitnik" X-Mailer: Apple Mail (2.619.2) X-Spam-Status: No, hits=1.6 required=7.5 tests=HTML_30_40,HTML_MESSAGE, MK_BAD_HTML_04,MY_HTML_OBFU autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --Apple-Mail-1-925498707 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; format=flowed Daniel, Yuck! A very ugly error in the first edition of the book. This error is corrected in the second edition (the same phrase appears=20= now on p. 195 with the word "negative" preceding "orbital energy"). I=20 must have made the correction on the proofs because I failed to include=20= it in the errata that are listed on the web. Sorry... I'll update the=20 erratum for those who have the first edition. The errata are listed for first AND second editions (just a few so far=20= for the second edition, thankfully...) as links on the page: =20 http://pollux.chem.umn.edu/~cramer/backcover.html Best regards, Chris On Jan 7, 2005, at 11:05 AM, Dr. Daniel Glossman-Mitnik wrote: > =A0 > > =A0 > > Dear netters: > > =A0 > > I am a bit confused about Koopmans=92 theorem. In Essentials of=20 > Computational > > Chemistry,=A0 C.J. Cramer, Wiley, 2002, we can read on page 181:=20 > =93=85Koopmans=92 > > theorem equates the energy of the HOMO with the IP=85=94. On page 182, = we > > can read =93=85Koopmans=B4 theorem can be formally applied to electron=20= > affinities > > (EAs) as well. i.e., the EA can be taken to be the orbital energy of=20= > the lowest > > unoccupied (virtual) orbital=85=94 > > =A0 > > That is=A0 IP =3D -E(HOMO)=A0=A0 and=A0 EA =3D E(LUMO) > > =A0 > > But many articles, quote the opposite for the EA. > > =A0 > > As an example, in Reactivity Descriptors, PK Chattaraj et al, in the=20= > book > > Computational Medicinal Chemistry for Drug Discovery, we can read on > > page 302: =93=85 In ab initio MO theory, I and A can be approximated = as the > > negative of energies of HOMO and LUMO, respectivelu, using Koopmans=92 > > theorem=85=94 > > =A0 > > That is=A0 IP =3D -E(HOMO)=A0 and=A0 EA =3D -E(LUMO) > > =A0 > > Beyond the validity of this approximation, specially for anions, which=20= > one > > is correct :=A0=A0=A0 EA =3D E(LUMO)=A0=A0 or=A0 EA =3D -E(LUMO)=A0 ?? > > =A0 > > Thanks for your help > > =A0 > > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Daniel > > =A0 > > =A0 > > ************************************************************ > > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0Dr. Daniel Glossman-Mitnik > > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Grupo NANOCOSMO - CIMAV > > =A0=A0 Nanociencia y Nanotecnolog=EDa Computacional > > =A0=A0=A0 =A0=A0=A0=A0=A0 Simulaci=F3n y Modelado Molecular > > Miguel de Cervantes 120 - Comp. Ind. Chihuahua > > =A0=A0=A0=A0=A0=A0=A0 Chihuahua, Chih. 31109 - MEXICO > > Tel.: (52) 614 4391151=A0=A0=A0=A0 FAX: (52) 614 4391130 > > Part.: (52) 614 4987113=A0=A0=A0 Cel.: (52) 614 1635322 > > =A0=A0 E-mail:=A0 daniel.glossman #%# cimav.edu.mx > > =A0=A0=A0=A0=A0=A0 =A0=A0=A0=A0 =A0=A0=A0=A0dglossman #%# prodigy.net.mx > > ************************************************************* > > =A0 > > =A0 > -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 Mobile: (612) 597-5275 cramer #%# pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") --Apple-Mail-1-925498707 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 Daniel, Yuck! A very ugly error in the first edition of the book. This error is corrected in the second edition (the same phrase appears now on p. 195 with the word "negative" preceding "orbital energy"). I must have made the correction on the proofs because I failed to include it in the errata that are listed on the web. Sorry... I'll update the erratum for those who have the first edition. The errata are listed for first AND second editions (just a few so far for the second edition, thankfully...) as links on the page:=20 http://pollux.chem.umn.edu/~cramer/backcover.html Best regards, Chris On Jan 7, 2005, at 11:05 AM, Dr. Daniel Glossman-Mitnik wrote: = Arial0000,0000,8080=A0 = Arial0000,0000,8080=A0 ArialDear = netters: = Arial=A0 ArialI am a bit confused about Koopmans=92 theorem. In Essentials of = Computational ArialChemistry,=A0 C.J. Cramer, Wiley, 2002, we can read on page 181: = =93=85Koopmans=92 Arialtheorem equates the energy of the HOMO with the IP=85=94. On page 182, = we Arialcan read =93=85Koopmans=B4 theorem can be formally applied to electron = affinities Arial(EAs) as well. i.e., the EA can be taken to be the orbital energy of the = lowest Arialunoccupied (virtual) orbital=85=94 = Arial=A0 ArialThat is=A0 IP =3D = -E(HOMO)=A0=A0 and=A0 EA =3D E(LUMO) Arial = =A0 ArialBut many articles, quote the opposite for the EA. = Arial=A0 ArialAs an example, in Reactivity Descriptors, PK Chattaraj et al, in the = book ArialComputational Medicinal Chemistry for Drug Discovery, we can read on Arialpage 302: =93=85 In ab initio MO theory, I and A can be approximated as = the Arial negative of energies of HOMO and LUMO, respectivelu, using Koopmans=92= = Arialtheorem=85=94= = Arial=A0 ArialThat is=A0 IP =3D = -E(HOMO)=A0 and=A0 EA =3D -E(LUMO) = Arial=A0 ArialBeyond the validity of this approximation, specially for anions, which = one Arialis correct :=A0=A0=A0 EA =3D= E(LUMO)=A0=A0 or=A0 EA =3D -E(LUMO)=A0 ?? = Arial=A0 ArialThanks for your = help = Arial=A0 = Arial=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 Daniel Arial = =A0 = Arial=A0 Bookman Old = Style*********************************************= *************** Bookman Old = Style=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0Dr. Daniel Glossman-Mitnik Bookman Old Style=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Grupo NANOCOSMO - CIMAV Bookman Old Style=A0=A0 Nanociencia y Nanotecnolog=EDa = Computacional Bookman Old Style=A0=A0=A0 = =A0=A0=A0=A0=A0 Simulaci=F3n y Modelado Molecular Bookman Old StyleMiguel de Cervantes 120 - Comp. Ind. Chihuahua Bookman Old Style=A0=A0=A0=A0=A0= =A0=A0 Chihuahua, Chih. 31109 - MEXICO Bookman Old StyleTel.: (52) 614 4391151=A0=A0=A0=A0 FAX: (52) 614 = 4391130 Bookman Old StylePart.: (52) 614 4987113=A0=A0=A0 Cel.: (52) 614 = 1635322 Bookman Old Style=A0=A0 E-mail:=A0 = 0000,0000,FFFFdaniel.glossman #%# cimav.edu.mx Bookman Old Style=A0=A0=A0=A0=A0= =A0 =A0=A0=A0=A0 = =A0=A0=A0=A00000,0000,FFFFdglossman #%# prodigy.net.mx Bookman Old = Style*********************************************= **************** Times New = Roman=A0 Times New = Roman=A0 -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 Mobile: (612) 597-5275 cramer #%# pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") --Apple-Mail-1-925498707-- From chemistry-request@ccl.net Tue Mar 8 09:24:04 2005 Received: from cuces1.unisi.it (cuces1.unisi.it [193.205.4.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j28EO0aA022099 for ; Tue, 8 Mar 2005 09:24:02 -0500 Received: from conversion_l.unisi.it by mailsrv.unisi.it (PMDF V6.2-X17 #30967) id <01LLNGNGPOTS9D4K8W/at/mailsrv.unisi.it> for chemistry/at/ccl.net; Tue, 08 Mar 2005 14:21:54 +0200 (MET-DST) Received: from student.unisi.it (morgana.smin.unisi.it [172.16.53.95]) by mailsrv.unisi.it (PMDF V6.2-X17 #30967) with ESMTPA id <01LLNGNDEGUY9D4K92/at/mailsrv.unisi.it> for chemistry/at/ccl.net; Tue, 08 Mar 2005 14:21:54 +0200 (MET-DST) Date: Tue, 08 Mar 2005 14:22:03 +0100 From: Lucilla angeli Subject: Gaussian To: chemistry/at/ccl.net Message-id: <422DA6FB.9070502/at/student.unisi.it> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (X11; U; IRIX64 IP30; en-US; rv:1.4) Gecko/20030711 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 CCLers I'm trying to perform an ab-initio calculation with Gaussian03 (mp2=full/6-31+g(d,p) geom=connectivity) on molecule of 197 atoms. I have never performed such a calculation before. I don't know how to set % mem to an appropiate value for my calculation. Can anyone help me? Thanks in advance Regards Lucilla -- ********************************* Lucilla Angeli Dip. Farmaco Chimico Tecnologico Universita' degli Studi Di Siena Via Aldo Moro I-53100 Siena, Italy Phone: ++39 0577 234307 Fax: ++39 0577 234333 ********************************** From chemistry-request@ccl.net Tue Mar 8 07:17:12 2005 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j28CH8a8015959 for ; Tue, 8 Mar 2005 07:17:08 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by smtp.unimi.it (8.12.11/8.12.11) with ESMTP id j28BQKPk001443 for ; Tue, 8 Mar 2005 12:26:22 +0100 (MET) (envelope-from giancarlo.terraneo)at(unimi.it) Received: from unimi.it (mailserver.unimi.it [159.149.10.5]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0ID100HPU6FWL1)at(smtp.unimi.it> for chemistry)at(ccl.net; Tue, 08 Mar 2005 12:26:20 +0100 (MET) Received: from [130.60.44.84] by mailserver.unimi.it (mshttpd); Tue, 08 Mar 2005 12:26:22 +0100 Date: Tue, 08 Mar 2005 12:26:22 +0100 From: "Giancarlo Terraneo (giancarlo.terraneo)" Subject: Charge in AIM analisys To: chemistry)at(ccl.net Message-id: <6cfb4f6cfe05.6cfe056cfb4f)at(unimi.it> MIME-version: 1.0 X-Mailer: iPlanet Messenger Express 5.2 Patch 2 (built Jul 14 2004) Content-type: text/plain; charset=us-ascii Content-language: it Content-transfer-encoding: 7BIT Content-disposition: inline X-Accept-Language: it Priority: normal X-PMX-Version: 4.7.1.128075, Antispam-Engine: 2.0.3.0, Antispam-Data: 2005.3.8.2 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CD 0, __CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __HAS_X_MAILER 0, __MIME_VERSION 0, __SANE_MSGID 0' 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 everybody I'm performing a charge screening (Mulliken, CHELPG,...) and I'd like to have the charge value for AIM theory. Does anybody know how to calculate net charge for an atom using AIM analysis? Thanks a lot Regard Giancarlo Terraneo Ph.D. student From chemistry-request@ccl.net Tue Mar 8 07:41:25 2005 Received: from sandesh.iitkgp.ernet.in (sandesh.iitkgp.ernet.in.98.197.203.in-addr.arpa [203.197.98.27] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j28CfLa8017035 for >ccl.net>; Tue, 8 Mar 2005 07:41:22 -0500 Received: from cts.iitkgp.ernet.in (localhost [127.0.0.1]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id RAA25912; Tue, 8 Mar 2005 17:03:57 -0500 (GMT) Received: from cts.iitkgp.ernet.in (localhost.localdomain [127.0.0.1]) by cts.iitkgp.ernet.in (8.12.8/8.12.8) with ESMTP id j28Blmps021655; Tue, 8 Mar 2005 17:17:48 +0530 Received: from localhost (utpal@localhost) by cts.iitkgp.ernet.in (8.12.8/8.12.8/Submit) with ESMTP id j28Bljbg021651; Tue, 8 Mar 2005 17:17:47 +0530 Date: Tue, 8 Mar 2005 17:17:45 +0530 (IST) From: utpal sarkar >cts.iitkgp.ernet.in> To: "Dr. Daniel Glossman-Mitnik" >prodigy.net.mx> cc: chemistry<>ccl.net, >chem.iitkgp.ernet.in> Subject: Re: CCL:a question about Koopmans' theorem In-Reply-To: >prodigy.net.mx> Message-ID: >cts.iitkgp.ernet.in> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 X-MIME-Autoconverted: from 8bit to quoted-printable by iitkgp.iitkgp.ernet.in id RAA25912 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j28CfPa8017040 Dear Dr. Glossman-Mitnik, Many thanks for your mail. In the conceptual density functional theory the Koopmans' theorem is generally written as: IP = -E(HOMO) and EA = -E(LUMO) and hopefully there is nothing wrong in it. Some related references are given below: R. G. Parr, W. Yang, "Density Functional Theory of Atoms and Molecules" Oxford University Press: Oxford, 1989, p 166. R. G. Pearson, "Chemical Hardness: Applications from Molecules to Solids" Wiley- VCH Verlag GMBH: Weinheim, Germany, 1997, p 38. "Computational Medicinal Chemistry for Drug Discovery" Eds. P. Bultinck et al, p 301. "Reviews of Modern Quantum Chemistry" Ed. K. D. Sen, p 969. Best regards, P. K. Chattaraj *************************************************************************** * Dr. Pratim Kumar Chattaraj * Phone: 91-03222-283304 (OFFICE) * Professor * 91-03222-278156 (RESIDENCE) * Department of Chemistry * Fax: 91-3222-255303 * * Indian Institute of Technology * E-mail: pkc<>chem.iitkgp.ernet.in * * Kharagpur 721302 * c_pratim<>hotmail.com * * India * pkc<>cts.iitkgp.ernet.in * * Home Page: http://www.chem.iitkgp.ernet.in/faculty/PKC/pkc/index.htm * ****************************************************************************** On Fri, 7 Jan 2005, Dr. Daniel Glossman-Mitnik wrote: > > > Dear netters: > > I am a bit confused about Koopmans theorem. In Essentials of > Computational > Chemistry, C.J. Cramer, Wiley, 2002, we can read on page 181: > Koopmans > theorem equates the energy of the HOMO with the IP . On page 182, we > can read Koopmans4 theorem can be formally applied to electron > affinities > (EAs) as well. i.e., the EA can be taken to be the orbital energy of the > lowest > unoccupied (virtual) orbital > > That is IP = -E(HOMO) and EA = E(LUMO) > > But many articles, quote the opposite for the EA. > > As an example, in Reactivity Descriptors, PK Chattaraj et al, in the > book > Computational Medicinal Chemistry for Drug Discovery, we can read on > page 302: In ab initio MO theory, I and A can be approximated as the > negative of energies of HOMO and LUMO, respectivelu, using Koopmans > theorem > > That is IP = -E(HOMO) and EA = -E(LUMO) > > Beyond the validity of this approximation, specially for anions, which > one > is correct : EA = E(LUMO) or EA = -E(LUMO) ?? > > Thanks for your help > > Daniel > > > ************************************************************ > Dr. Daniel Glossman-Mitnik > Grupo NANOCOSMO - CIMAV > Nanociencia y Nanotecnologma Computacional > Simulacisn y Modelado Molecular > Miguel de Cervantes 120 - Comp. Ind. Chihuahua > Chihuahua, Chih. 31109 - MEXICO > Tel.: (52) 614 4391151 FAX: (52) 614 4391130 > Part.: (52) 614 4987113 Cel.: (52) 614 1635322 > E-mail: >cimav.edu.mx> > daniel.glossman<>cimav.edu.mx > >prodigy.net.mx> > dglossman<>prodigy.net.mx > ************************************************************* > > > ***************************************** This Mail is Certified to be Virus Free. CIC Network Security Group, IIT Kharagpur ***************************************** From chemistry-request@ccl.net Tue Mar 8 09:24:02 2005 Received: from cuces1.unisi.it (cuces1.unisi.it [193.205.4.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j28EO0a8022099 for ; Tue, 8 Mar 2005 09:24:01 -0500 Received: from conversion_l.unisi.it by mailsrv.unisi.it (PMDF V6.2-X17 #30967) id <01LLNI47YYE89D4KG8|at|mailsrv.unisi.it> for chemistry|at|ccl.net; Tue, 08 Mar 2005 15:03:40 +0200 (MET-DST) Received: from student.unisi.it (morgana.smin.unisi.it [172.16.53.95]) by mailsrv.unisi.it (PMDF V6.2-X17 #30967) with ESMTPA id <01LLNI47P3BM9D4KG1|at|mailsrv.unisi.it> for chemistry|at|ccl.net; Tue, 08 Mar 2005 15:03:39 +0200 (MET-DST) Date: Tue, 08 Mar 2005 15:03:52 +0100 From: Lucilla angeli Subject: CCL: Gaussian In-reply-to: <422DA6FB.9070502|at|student.unisi.it> To: CCL Message-id: <422DB0C8.5050902|at|student.unisi.it> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (X11; U; IRIX64 IP30; en-US; rv:1.4) Gecko/20030711 References: <422DA6FB.9070502|at|student.unisi.it> 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 CCLers > I'm trying to perform an ab-initio calculation with Gaussian03 > (mp2=full/6-31+g(d,p) geom=connectivity) on molecule of 197 atoms. > I have never performed such a calculation before. > I don't know how to set % mem to an appropiate value for my calculation. > Can anyone help me? > > Thanks in advance > Regards > > Lucilla -- ********************************* Lucilla Angeli Dip. Farmaco Chimico Tecnologico Universita' degli Studi Di Siena Via Aldo Moro I-53100 Siena, Italy Phone: ++39 0577 234307 Fax: ++39 0577 234333 ********************************** From chemistry-request@ccl.net Tue Mar 8 19:46:21 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j290kLa8021515 for ; Tue, 8 Mar 2005 19:46:21 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j290kL6T021513 for chemistry *o* ccl.net; Tue, 8 Mar 2005 19:46:21 -0500 Date: Tue, 8 Mar 2005 19:46:21 -0500 Message-Id: <200503090046.j290kL6T021513 *o* server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request *o* ccl.net using -f From: "Bryan, , Matthew" To: chemistry *o* ccl.net X-Web-Message-Number: 050308194521-21465 Subject: W:QCISD wavefunction output X-Spam-Status: No, hits=1.5 required=7.5 tests=FROM_ENDS_IN_NUMS 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, I am doing a QCISD open shell calculation on triplet MgF+. I am using Gaussian 03. Is there a way to output the coefficients of the excited Slater determinants? Thanks, Bryan