From chemistry-request@www.ccl.net Fri Feb 19 04:41:25 1999 Received: from mail.mpi-sb.mpg.de (mail.mpi-sb.mpg.de [139.19.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA14527 Fri, 19 Feb 1999 04:41:22 -0500 (EST) Received: from mpii01707.ag1.mpi-sb.mpg.de (mpii01707.ag1.mpi-sb.mpg.de [139.19.10.20]) by mail.mpi-sb.mpg.de (8.8.7/8.8.8) with ESMTP id KAA03412; Fri, 19 Feb 1999 10:42:17 +0100 Received: from mpii01707 (localhost.mpi-sb.mpg.de [127.0.0.1]) by mpii01707.ag1.mpi-sb.mpg.de (8.8.8/8.8.8) with ESMTP id KAA13530; Fri, 19 Feb 1999 10:41:18 +0100 (MET) Message-Id: <199902190941.KAA13530@mpii01707.ag1.mpi-sb.mpg.de> X-Mailer: exmh version 2.0 12/22/97 To: Wolfram Koch Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:basis sets for NMR in KS-DFT In-Reply-To: Your message of "Thu, 18 Feb 1999 18:09:17 +0100." <9902181709.AA26393@argon.chem.tu-berlin.de> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 19 Feb 1999 10:41:18 +0100 From: Oliver Kohlbacher > is anyone aware of a systematic study exploring the > basis set dependence of NMR chemical shift calculations > (or of other magnetic properties, such as ESR g-tensors) > in the context of DFT? Is there a consensus of what kind > of basis set (size of valence space, polarization, diffuse > functions) is appropriate? I have two papers in mind, one quite recently which is only dedicated to DFT: Buehl, Kaupp, Malkina, Malkin: J. Comput. Chem., 20, 91-105(1999) and another comparing DFT/HF and differnt methods (GIAO/CSGT): Chesseman, Trucks, Keith, Frisch: J. Chem. Phys., 104, 5497(1996) Regards, Oliver ---- Oliver Kohlbacher (oliver@mpi-sb.mpg.de) Max-Planck-Institut fuer Informatik, Im Stadtwald, 66121 Saarbruecken Tel.: 0681-9325-505 Fax: 0681-9325-199 From chemistry-request@www.ccl.net Fri Feb 19 07:24:12 1999 Received: from dg7.chemie.uni-konstanz.de (dg7.chemie.uni-konstanz.de [134.34.7.97]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA15455 Fri, 19 Feb 1999 07:24:07 -0500 (EST) Received: by dg7.chemie.uni-konstanz.de; id NAA23415; Fri, 19 Feb 1999 13:27:13 +0100 (MET) Date: Fri, 19 Feb 1999 13:27:12 +0100 (MET) From: Frank Schaper To: CHEMISTRY@www.ccl.net Subject: ZINDO/S parameters for Zr and Cl Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer's: Does anybody know the parameters for ZINDO/S (Zerner's INDO/S) for Zr and Cl ? The implementation in Hyperchem as well as the literature I am aware of, have Zr and Cl parameters only optimized for geometry optimization (ZINDO/1), but not for spectroscopy. Or would anyone suggest a different semi-empirical method for the caculation of electronic spectra of metallocenes ? Thanks, Summary of replies as usual ! Hein ------------------------------------------------------------- Frank Schaper - Universitaet Konstanz e-mail : Frank.Schaper@uni-konstanz.de Frank@Schaper.com s-mail : F. Schaper - Fakultaet fuer Chemie - Universitaet Konstanz D-78434 Konstanz - Germany From chemistry-request@www.ccl.net Fri Feb 19 14:57:20 1999 Received: from motgate.mot.com (motgate.mot.com [129.188.136.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA22015 Fri, 19 Feb 1999 14:57:20 -0500 (EST) Received: from pobox2.mot.com (pobox2.mot.com [129.188.137.195]) by motgate.mot.com (8.8.5/8.6.10/MOT-3.8) with ESMTP id NAA28380 for ; Fri, 19 Feb 1999 13:57:21 -0600 (CST) Comments: ( Received on motgate.mot.com from client pobox2.mot.com, sender r40757@email.mot.com ) Received: from emailchd.sps.mot.com (emailchd.sps.mot.com [216.7.10.16]) by pobox2.mot.com (8.8.5/8.6.10/MOT-3.8) with ESMTP id NAA13105 for ; Fri, 19 Feb 1999 13:56:08 -0600 (CST) Received: from email.mot.com (zkorkin [223.189.20.185]) by act.sps.mot.com (8.8.6 (PHNE_14041)/8.8.6) with ESMTP id MAA26902 for ; Fri, 19 Feb 1999 12:57:18 -0700 (MST) Sender: korkin@act.sps.mot.com Message-ID: <36CDD178.A9CF0915@email.mot.com> Date: Fri, 19 Feb 1999 14:02:48 -0700 From: Anatoli Korkin X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: CCL Subject: SAC-CI method for excited states Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, I am reviewing different techniques to compute excited states at an ab initio level for some possible future applications. Someone mentioned to me the SAC-CI code. Can anyone point to me a good reference(s) describing this method? If somebody has an actual program and applys it as "user", I would appreciate if he/she could provide a brief summary of how good are results and how program works. Thank you in advance, Anatoli Korkin From chemistry-request@www.ccl.net Fri Feb 19 16:32:32 1999 Received: from mailhost.lanl.gov (mailhost.lanl.gov [128.165.3.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA23749 Fri, 19 Feb 1999 16:32:31 -0500 (EST) Received: from [128.165.22.209] (machgs.lanl.gov [128.165.22.209]) by mailhost.lanl.gov (8.9.2/8.9.2/(cic-5, 1/3/99)) with SMTP id OAA18555 for ; Fri, 19 Feb 1999 14:32:27 -0700 (MST) X-Sender: schrecke@t12mail.lanl.gov Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 19 Feb 1999 14:35:56 -0600 To: CHEMISTRY@www.ccl.net (CCL) From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: orbital and state symmetries in G94/98 Dear all, while running a DFT single point on a symmetric (D4h) molecule using Gaussian98, I get the message that the program is unable to determine the symmetry of some orbitals, and consequently of the electronic state. This is problematic since I try to calculate excited states, and if the MO symmetries are unknown, then so are the excited state symmetries. Is there a reason for this behavior? Is there a way to make the program find the appropriate symmetry labels for the orbitals? -- I tried already SCF=(IntRep,Tight) but it had no effect. Thank you very much! -- I'll summarize if there is any interest. Best regards, Georg -- Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ From chemistry-request@www.ccl.net Thu Feb 18 06:55:41 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA28918 Thu, 18 Feb 1999 06:55:27 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id MAA28581; Thu, 18 Feb 1999 12:54:57 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: ep7@dent.okayama-u.ac.jp (masamura), CHEMISTRY@www.ccl.net Subject: Re: CCL:HYDROGEN BOND Date: Thu, 18 Feb 1999 12:51:37 +0100 X-Mailer: KMail [version 1.0.14] Content-Type: text/plain References: <199902180145.KAA22118@deews1.dent.okayama-u.ac.jp> MIME-Version: 1.0 Message-Id: <99021812545700.27461@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id GAA28919 On Don, 18 Feb 1999 masamura wrote: > I have received the following replay for hydrogen bond. I thank >them for their kindness. One point I missed in the summary: You should look at the papers by Hobza and Schlag and also Hobza and Brutschi regarding the concept of Anti H-bonding, describing the H-bonding like interactions between pi-clouds and H-R molecules that do show opposite results as standard H-bonds, i.e. shortened R-H bond, blue shifted vibrational freuencies, ... . Greetings, Jochen ----------------------------------------------------------------------- Jochen Küpper Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I Universitätsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 Düsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen -----------------------------------------------------------------------