From krys.radacki@ac.rwth-aachen.de Tue May 12 10:30:40 1998 Received: from mail.rwth-aachen.de for krys.radacki@ac.rwth-aachen.de by www.ccl.net (8.8.3/950822.1) id JAA24760; Tue, 12 May 1998 09:34:22 -0400 (EDT) Received: from ac.rwth-aachen.de (pae102.ac.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-10 #23726) with ESMTP id <01IWY8VD2X060000KU@mail.rwth-aachen.de> for chemistry@www.ccl.net; Tue, 12 May 1998 15:31:45 +0200 Date: Tue, 12 May 1998 13:30:45 +0000 From: Krzysztof Radacki Subject: G94: MaxCycle ? Sender: root@mail.rwth-aachen.de To: Comutating Chemistry List Message-id: <35584F04.8A9B6150@ac.rwth-aachen.de> Organization: Inst. Inorg. Chem., RWTH Aachen, Germany MIME-version: 1.0 X-Mailer: Mozilla 4.05 [en] (X11; I; Linux 2.1.99 i586) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear CCL'ers I've set in my input line SCF=(MaxCycle=100) How should I understand such a line in Gaussian log file: "Number of steps in this run= 37 maximum allowed number of steps= 100. It means that Gaussian will calculated up to 37 steps or 100? -- Krzys Radacki krys.radacki@ac.rwth-aachen.de From desingh@mailbox.syr.edu Tue May 12 13:03 EDT 1998 Received: from ccl.net for desingh@mailbox.syr.edu by www.ccl.net (8.8.3/950822.1) id NAA26723; Tue, 12 May 1998 13:03:25 -0400 (EDT) Received: from mailer.syr.edu (mailer.syr.edu [128.230.20.20]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id NAA25164 for ; Tue, 12 May 1998 13:03:23 -0400 (EDT) Received: from rodan.syr.edu by mailer.syr.edu (LSMTP for Windows NT v1.1a) with SMTP id <0.5AFC4FD0@mailer.syr.edu>; Tue, 12 May 1998 13:03:28 -0400 Received: from localhost (desingh@localhost) by rodan.syr.edu (8.8.7/8.8.7) with SMTP id NAA00509 for ; Tue, 12 May 1998 13:03:24 -0400 (EDT) X-Authentication-Warning: rodan.syr.edu: desingh owned process doing -bs Date: Tue, 12 May 1998 13:03:24 -0400 (EDT) From: Deepak Singh X-Sender: desingh@rodan.syr.edu To: chemistry@www.ccl.net Subject: INSIGHT97 vs QUANTA Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everyone, Could people who have had experience with both tell me which is better where interaction with CHARMM (running in batch mose) is concerned. In my experience, INSIGHT97 is more powerful, but especially where CHARMM is concerned, QUANTA is more convenient. Regards Deepak. -------------------------------------------------------------------------------- Deepak Singh Grad Asst, Dept. of Chemistry, 1-014 Scitech, Syracuse University, Syracuse,NY 13244. Tel: 315-443 1739 Fax: 315-443 4070 e-mail: desingh@mailbox.syr.edu URL : http://web.syr.edu/~desingh .............and the Sun was eclipsed by the Moon. -------------------------------------------------------------------------------- From yubofan@guomai.sh.cn Mon May 11 04:30:16 1998 Received: from guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id DAA10621; Mon, 11 May 1998 03:58:53 -0400 (EDT) Received: from guomai.sh.cn (email-72 [192.168.69.72]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id PAA28326 for ; Mon, 11 May 1998 15:55:55 +0900 (CDT) Message-ID: <3556AF15.FA2F7DC5@guomai.sh.cn> Date: Mon, 11 May 1998 15:56:06 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Cannot optimize phenylferrocene. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am doing an geometry optimization of phenylferrocene but failed. I used G94W to get optimized ferrocene geometry by B3LYP/LanL2DZ first, than added a Phenyl to substitute a hydrogen atom of ferrocene by a molecular visualization software and got a PDB file. Finally, I changed this PDB file into Gaussian Z-Matrix file. I list this file below. But G94W cannot get a converged result. Could anyone give me some help and advice? Why didn't G94W converge? %chk=PhFecene.chk #P B3LYP/LanL2MB OPT SCF=(QC, Direct, Save) Test Phenylferrocene 0 1 C C,1,R2 C,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 Fe,1,R5,2,A5,3,D5,0 C,2,R6,1,A6,3,D6,0 C,3,R7,1,A7,2,D7,0 H,2,R8,1,A8,6,D8,0 H,3,R9,1,A9,7,D9,0 C,5,R10,1,A10,2,D10,0 C,5,R11,1,A11,10,D11,0 C,5,R12,1,A12,10,D12,0 C,5,R13,1,A13,10,D13,0 C,5,R14,1,A14,10,D14,0 C,7,R15,3,A15,1,D15,0 H,6,R16,2,A16,1,D16,0 H,10,R17,5,A17,1,D17,0 H,11,R18,5,A18,1,D18,0 H,12,R19,5,A19,1,D19,0 H,13,R20,5,A20,1,D20,0 H,14,R21,5,A21,1,D21,0 C,15,R22,7,A22,3,D22,0 C,15,R23,7,A23,22,D23,0 C,22,R24,15,A24,7,D24,0 C,23,R25,15,A25,7,D25,0 H,22,R26,15,A26,24,D26,0 H,23,R27,15,A27,25,D27,0 C,24,R28,22,A28,15,D28,0 H,24,R29,22,A29,28,D29,0 H,25,R30,23,A30,15,D30,0 H,28,R31,24,A31,22,D31,0 Variables: R2=1.41028905 R3=1.41150901 R4=1.07844269 R5=2.14614904 R6=1.41120836 R7=1.42246435 R8=1.07825195 R9=1.07624259 R10=2.14903773 R11=2.14683386 R12=2.14795357 R13=2.1501648 R14=2.14973218 R15=1.50455508 R16=1.07624191 R17=1.07869814 R18=1.07850946 R19=1.07849943 R20=1.07862056 R21=1.0784372 R22=1.40057318 R23=1.39977369 R24=1.38688224 R25=1.38741306 R26=1.08470353 R27=1.08487411 R28=1.38709537 R29=1.08690938 R30=1.08687696 R31=1.08655024 A3=107.95009396 A4=125.88932932 A5=70.80337296 A6=107.93731491 A7=108.79998552 A8=125.94504633 A9=125.16181076 A10=179.84385592 A11=141.67180659 A12=115.67707903 A13=115.61551298 A14=141.45550996 A15=126.70838917 A16=125.172042 A17=127.90053239 A18=128.30037256 A19=128.37599769 A20=128.43243698 A21=127.97068892 A22=121.1641715 A23=121.13599997 A24=121.1330814 A25=121.11803197 A26=119.84422277 A27=119.83149768 A28=120.36001927 A29=119.62918272 A30=119.60496644 A31=120.30885096 D4=-175.5911137 D5=61.26033664 D6=-0.08264602 D7=-0.18885303 D8=175.63229645 D9=-175.19814914 D10=60.33677873 D11=119.60128994 D12=82.10047866 D13=39.32853924 D14=1.85528911 D15=-175.90933534 D16=175.06444747 D17=-119.33543583 D18=59.07149566 D19=21.67646152 D20=-21.27859676 D21=-58.98598014 D22=176.85946022 D23=-178.72031418 D24=-179.40338784 D25=179.24484277 D26=-179.55725767 D27=179.74588886 D28=0.49741098 D29=179.62313218 D30=179.8483037 D31=-179.99770853 --Link1-- %chk=PhFecene.chk #P B3LYP/LanL2DZ GEOM=CheckPoint OPT=ReadFC SCF=(Direct, Save) Test Phenylferrocene 0 1 With best wishes Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From fgonzale@lauca.usach.cl Mon May 11 12:30:20 1998 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id LAA16896; Mon, 11 May 1998 11:37:45 -0400 (EDT) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.8.5/8.8.8) with ESMTP id LAA29239 for ; Mon, 11 May 1998 11:37:49 -0400 (CST) Received: from lauca.usach.cl (kekule.usach.cl [158.170.16.6]) by lauca.usach.cl (8.6.12/8.6.12) with ESMTP id LAA11646 for ; Mon, 11 May 1998 11:45:43 -0400 Message-ID: <35571A85.AC0CC9B9@lauca.usach.cl> Date: Mon, 11 May 1998 11:34:29 -0400 From: Danilo Gonzalez Organization: Universidad de Santiago de Chile X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: "chemistry@www.ccl.net" Subject: restart G2MP2... Content-Type: multipart/mixed; boundary="------------FB03800A7517C88CAE027DA6" Content-Transfer-Encoding: 8bit This is a multi-part message in MIME format. --------------FB03800A7517C88CAE027DA6 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi all! Anybody know how can I do a "restart" to a G2PM2 calculation?, the calculation was stopped by full disk, around 2 Gb occupated...... If it is not possible to make a restart for this job, how can I do a similar calculation for obtaining Proton Affinities PA using G94W?. Thanks a lot! Danilo/// -- Fernando Danilo González Nilo University of Santiago de Chile, Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago-CHILE Phone: (562) 681 2575-Anexo:799 ; Fax: (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ E-mail: fgonzale@lauca.usach.cl =================================================================== --------------FB03800A7517C88CAE027DA6 Content-Type: text/x-vcard; charset=us-ascii; name="vcard.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Fdo. Danilo Gonzalez Nilo Content-Disposition: attachment; filename="vcard.vcf" begin: vcard fn: Fdo. Danilo Gonzalez Nilo n: Gonzalez Nilo;Fdo. Danilo org: University of Santiago de Chile email;internet: fgonzale@lauca.usach.cl title: Faculty of Chemistry and Biology note: casilla 40 correo 33, Santiago-Chile, Phone: (562) 681 2575, anexo 799 x-mozilla-cpt: ;0 x-mozilla-html: FALSE version: 2.1 end: vcard --------------FB03800A7517C88CAE027DA6-- From jomal@chaer.iq.ufrj.br Tue May 12 16:30:35 1998 Received: from chopin.iq.ufrj.br for jomal@chaer.iq.ufrj.br by www.ccl.net (8.8.3/950822.1) id QAA28370; Tue, 12 May 1998 16:05:30 -0400 (EDT) Received: (jomal@localhost) by chopin.iq.ufrj.br (8.8.5/8.3) id RAA19478; Tue, 12 May 1998 17:02:04 GMT Date: Tue, 12 May 1998 17:02:04 GMT From: Joao Otavio M A Lins Message-Id: <199805121702.RAA19478@chopin.iq.ufrj.br> To: chemistry@www.ccl.net Subject: CCL: Re:Cannot optimize phenylferrocene Dear Yubo, In my opinion, if you wish to optimize all geometric parameters it is better to use cartesian coordinates rather than Z-matrix. The z-matrix must be misdefined. -Joao From rochaj@rpi.edu Tue May 12 18:30:34 1998 Received: from mail1.its.rpi.edu for rochaj@rpi.edu by www.ccl.net (8.8.3/950822.1) id RAA28910; Tue, 12 May 1998 17:55:31 -0400 (EDT) Received: from rpi.edu (rochaj@ri403.rcs.rpi.edu [128.113.31.75]) by mail1.its.rpi.edu (8.8.8/8.8.6) with ESMTP id RAA41952 for ; Tue, 12 May 1998 17:55:31 -0400 Sender: rochaj@rpi.edu Message-ID: <3558C551.C2312DE5@rpi.edu> Date: Tue, 12 May 1998 17:55:29 -0400 From: "John-David R. Rocha" Organization: RPI X-Mailer: Mozilla 4.03 [en] (X11; I; AIX 4.1) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: ab initio basis Sets for Fe, Pb, As Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am looking to perform some ab initio calculations on small (2-6 atoms) Fe, Pb, and As containing neutral molecules. I have experience with HF calculations using Gaussian9x. Are there 6-31g* and higher quality basis sets available for these heavy metals? If so where can I find them. I've seen a number of papers concerning heavy metal DFT calculations. Where could I find basis sets that include Fe, Pb, and As that would be optimized for DFT. In both cases (HF and DFT), I'm interested in calculating energies and frequencies for mapping PESs of simple bimolecular reactions to study their kinetics. I would appreciate any help the CCL could supply. Regards John-David -- John-David Ray Rocha Rensselaer Polytechnic Institute rochaj@rpi.edu http://www.rpi.edu/~rochaj From sergei@ks.uiuc.edu Tue May 12 19:30:37 1998 Received: from ks.uiuc.edu for sergei@ks.uiuc.edu by www.ccl.net (8.8.3/950822.1) id TAA29280; Tue, 12 May 1998 19:29:46 -0400 (EDT) Received: (from sergei@localhost) by ks.uiuc.edu (8.7.1/8.7.1) id SAA16398; Tue, 12 May 1998 18:32:33 -0500 (CDT) From: "Sergei Izrailev" Message-Id: <980512183233.ZM16396@glasgow.ks.uiuc.edu> Date: Tue, 12 May 1998 18:32:32 -0500 X-Mailer: Z-Mail (5.0.0 30July97) To: chemistry@www.ccl.net Subject: VMD 1.2b2 is now available Cc: vmd@ks.uiuc.edu MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Announcing version 1.2b2 release of VMD --------------------------------------- The Theoretical Biophysics group at the University of Illinois and the Beckman Institute would like to announce the availability of version 1.2b2 of the program VMD, a package for the vizualization and analysis of biomolecular systems. This software is being made available to the structural biology research community free of charge, and includes the source code for VMD, documentation, and precompiled binaries for SGIs, HPs, Solaris 2, and Linux. The documentation (still being updated) includes an installation guide, a users guide, and a programmers guide for interested researchers. VMD also provides on-line help through the use of an external HTML viewer. A full description of VMD is available via the VMD WWW home page: http://www.ks.uiuc.edu/Research/vmd/ New in this version ------------------- o VMD has been ported to Sun Solaris 2. o Upgraded to Linux RedHat 5.0 o OpenGL support works with native HP-UX and Sun OpenGL implementations o Added Tk support and upraded to Tcl/Tk 8.0 o Upgraded to Babel 1.6 o Added support for MSMS, a program for calculating molecular surfaces o Added support for Grasp file format o For most commands, typing in a command without arguments will print a help message o Added more commands to Tcl scripting interface o Many bug fixes Version 1.2b1 features ---------------------- o This biggest improvement in version 1.2b1 support for platforms other than GL-based SGIs. In addition to the full source and SGI binary distributions, VMD is now available for HP-UX (tested under 9 and 10) and Linux. o Greatly enhanced Tcl scripting commands for performing molecular analysis, writing scripts, developing tutorials, etc. o New rendering styles, a fast (and cheap) solvent accessible surface and C-alpha and P trace method, and improvements to the existing styles. o New output renderer formats: Postscript, VRML and STL (a stereo-lithography format) o Support for Amber structure and animation file formats ============= Basic information about VMD ================= Features -------- VMD is designed for the visualization and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. It may be used to view more general molecules, as VMD can read standard Protein Data Bank (PDB) files and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer. The program has many features, which include: o No limits on the number of molecules, atoms, residues or number of animation frames, excepting available memory. o Many molecular rendering and coloring methods. o Stereo display capability. o Extensive atom selection syntax for choosing subsets of atoms for display (includes boolean operators, regular expressions, and more). o Integration with the program 'Babel' which allows VMD to read many molecular data file formats. Even without the use of Babel, VMD can read PDB files, as well as CHARMM- and X-PLOR compatible binary DCD files and X-PLOR compatible PSF files. o Ability to write the current image to a file which may be processed by a number of popular raytracing and image rendering packages, including POV-Ray, Rayshade, Raster3D, and Radiance. o Extensive graphical and text-based user interfaces, which use the Tcl package to provide full scripting capabilities. o Extensions to the Tcl language which enable researchers to write their own routines for molecular analysis o Modular, extensible source code using an object-oriented design in C++, with a programmer's guide describing the source code o Integration with the program NAMD, a fast, parallel, and scalable molecular dynamics program developed in conjunction with VMD in the Theoretical Biophysics Group at the University of Illinois. See the NAMD WWW home page for more info: http://www.ks.uiuc.edu/Research/namd/ VMD can be used to set up and concurrently display a MD simulation using NAMD. The two programs, along with the intermediary communcations package (called MDComm) constitute the 'MDScope' environment. Availability ------------ The software is available for downloading from http://www.ks.uiuc.edu/Research/vmd/ Please email any questions to vmd@ks.uiuc.edu. VMD, NAMD, and the entire MDScope environment are part of an ongoing project within the Theoretical Biophysics group to help provide free, effective tools for molecular dynamics studies in structural biology. For more information, see http://www.ks.uiuc.edu/Research/MDScope/. This project is funded by the National Institutes of Health (grant number PHS 5 P41 RR05969) and the Roy J. Carver Charitable Trust. Sergei Izrailev vmd@ks.uiuc.edu May 12, 1998 -- From smori@utsc3.chem.s.u-tokyo.ac.jp Tue May 12 23:30:37 1998 Received: from utsc3.chem.s.u-tokyo.ac.jp for smori@utsc3.chem.s.u-tokyo.ac.jp by www.ccl.net (8.8.3/950822.1) id XAA00219; Tue, 12 May 1998 23:13:59 -0400 (EDT) Received: from [133.11.38.6] (smori2.chem.s.u-tokyo.ac.jp [133.11.38.6]) by utsc3.chem.s.u-tokyo.ac.jp (8.8.8/3.6W) with SMTP id MAA21681; Wed, 13 May 1998 12:13:58 +0900 (JST) Date: Wed, 13 May 1998 12:13:58 +0900 (JST) Message-Id: <199805130313.MAA21681@utsc3.chem.s.u-tokyo.ac.jp> X-Mailer: Macintosh Eudora Pro Version 2.1.4-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" To: chemistry@www.ccl.net From: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) Subject: B3LYP and HF MO differences-Summary Cc: bear@ellington.Pharmacy.arizona.edu Thank you for the two responses, from Prof. C. J. Cramer and Dr.G. Schreckenbach. I guess that a few paper reported on the comparison between HF and B3LYP MO energies, I do not know the published reports for organometallics. We also found the phenomena of HF FMO energies lower than B3LYP FMO energies for Me2Cu- and MeCu species (S. Mori and E. Nakamura, submitted for Theochem (Special Issue for Prof. Morokuma's 65th birth)). Seiji Mori Original question At 2:54 PM 98.4.27, Seiji Mori wrote: > Dear netters: > > > I had not posted to CCL for a long time. > > By the way, I am now quitely interested in the energy level differences > between HF and DFT. > > In the Oct,1997, Dr. Schreckenbach summarized questions about the DFT MO > energies > and learned much about this. > I learned from a review (Bareands and Gritsenko, JPC, 1997, 101, 5383 ) and a > paper (Salzner, et al. J. Comp. Chem. 1997, 18, 1943) > but the former review is not written about hybrid functionals and the > latter written about the olefin. > Dr. Politzer said in the summaries > that they submitted the Theoretical Chemical Account , but I do not know > whether this is already published. > I would like to know the difference between HF orbitals and Kohn-Sham MOs > with the hybrid > method as to organometallic compounds. > > Is it generally known that HF HOMO energy (HOMO-1.. also) is lower than > B3LYP HOMO > (or HOMO-1..)energy? > > Do you know the additional references about these topics? > > Kohn-Sham "one-electron" orbitals of B3PW91, B3LYP.. methods should include > the component of > electron-correlation. > There may exist a problem of comparisons of the energy level of > Kohn-Sham MO among the systems of different number of > electrons (for example, ethylene and butadiene, MeAu and MeCu) > > I would like to know about this. I will summarize the answers. > > Sincerely yours, > Seiji Mori > > ---Answer from Georg Schreckenbach--- Mime-Version: 1.0 Date: Mon, 27 Apr 1998 10:09:28 -0600 To: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: Re: CCL:B3LYP and HF MO differences Dear Seiji: you have cited my recent CCL query (I have placed the summary also at my website: http://www.t12.lanl.gov/~schrecke/research.DIR/CCL_DFTMOEnergies.html), and I am interested in your summary, as you can imagine. The article by P. Politzer et al. is published now, according to the Springer website (http://link.springer.de/link/service/journals/00214/tocs.htm, volume 99/2. You can download it from there if your library has access.) I haven't seen it in print yet. U. Salzner has a follow-up paper out. It was mentioned in her comments (J. Phys. Chem. A 1998, 102, 2572) In the framework of another project I have looked at DFT-MO energies of ferrocene, Fe(C5H5)2. (This project was also the motivation for my earlier CCL question.) Regarding MO energies, we find results that are similar to the ones published by Salzner et al., in short: Frontier MO energies from three GGAs are similar. However, hybrid exchange leads to a strong stabilization of occupied valence MOs; the virtuals are slightly destabilized. The HOMO-LUMO gap is almost doubled as a result. I have a paper submitted to J. Chem. Phys. that contains this stuff. 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/ ============================================================== --Answer from Christopher J. Cramer-- From: cramer@pollux.chem.umn.edu (Christopher Cramer) Subject: Re: CCL:B3LYP and HF MO differences To: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) Date: Mon, 27 Apr 1998 10:50:21 -0500 (CDT) Seiji Mori > > Dear netters: > > > I had not posted to CCL for a long time. > > By the way, I am now quitely interested in the energy level differences > between HF and DFT. > > Dr. Politzer said in the summaries > that they submitted the Theoretical Chemical Account , but I do not know > whether this is already published. Peter Politzer, Fakher Abu-Awwad: regular article: A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies Theor Chem Acc 99 (1998) 2, 83-87 CJC (Associate Editor, TCA) -- 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 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer ************************************************** Seiji Mori, Ph.D. JSPS research fellow Lab. of Physical Organic Chemistry, Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyo-ku, Tokyo 113-0033, JAPAN. email:smori@utsc3.chem.s.u-tokyo.ac.jp TELE FAX$B!'!!!!(J+81-3-3812-8099 http://www.chem.s.u-tokyo.ac.jp/~smori/smori.html ------ Since June, please send your email to: smori@euch4e.chem.emory.edu Affilation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University Atlanta, Georgia 30322, USA **************************************************