From chemistry-request@server.ccl.net Wed Jul 21 02:34:14 1999 Received: from chu1.chem.nthu.edu.tw (Chu1.Chem.nthu.edu.tw [140.114.45.236]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA09117 for ; Wed, 21 Jul 1999 02:34:11 -0400 Received: by chu1.chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA14018; Wed, 21 Jul 1999 14:23:01 +0800 From: hyl@chu1.chem.nthu.edu.tw (Hsin-Yi Liao) Message-Id: <9907210623.AA14018@chu1.chem.nthu.edu.tw> Subject: DFT orbital To: chemistry@server.ccl.net Date: Wed, 21 Jul 99 14:23:01 TAIST X-Mailer: ELM [version 2.4dev PL17] Dear CCL Netters, I was told that the so called "orbital energies" in DFT do not have the same meaning as they do in standard Hartree-Fock. What does it really mean by this? Can anyone explain it in more detail? Thank you very much in advance! Han-Yen Lee hyl@chu1.chem.nthu.edu.tw From chemistry-request@server.ccl.net Wed Jul 21 05:20:42 1999 Received: from argo.urv.es (argo.urv.es [130.206.36.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA10196 for ; Wed, 21 Jul 1999 05:19:44 -0400 Received: (from bo@localhost) by argo.urv.es (980427.SGI.8.8.8/970903.SGI.AUTOCF) id LAA02248 for chemistry@server.ccl.net; Wed, 21 Jul 1999 11:04:37 +0200 (MDT) From: bo@argo.urv.es (Carles Bo) Message-Id: <199907210904.LAA02248@argo.urv.es> Subject: Re: DFT Orbital To: chemistry@server.ccl.net Date: Wed, 21 Jul 1999 11:04:37 +0200 (MDT) X-Mailer: ELM [version 2.4 PL24 ME5a] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > Dear CCL Netters, > > I was told that the so called "orbital > energies" in DFT do not have the same meaning > as they do in standard Hartree-Fock. What > does it really mean by this? Can anyone explain > it in more detail? Thank you very much in > advance! > > Han-Yen Lee > hyl@chu1.chem.nthu.edu.tw Dear Han-Yen Lee : Take a look at a recent paper from Ralf Stowasser and Roald Hoffmann, entitled "What do the Kohn-Sham Orbitals and Eigenvalues mean ?" JACS, 1999, 121, 3414-3420. Hope it helps, ________________________________________________________________ Carles Bo Dept. de Quimica Fisica i Inorganica Universitat Rovira i Virgili Voice (34) 977 55 95 69 Pl. Imperial Tarraco, 1 FAX (34) 977 55 95 63 43005 - Tarragona SPAIN http://www.quimica.urv.es/~w3qfi http://quimica.urv.es/cgi-bin/card?bo+qfi ________________________________________________________________ From chemistry-request@server.ccl.net Tue Jul 20 18:19:44 1999 Received: from sparrow.prod.itd.earthlink.net (cuckoo.prod.itd.earthlink.net [207.217.120.79]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA05426 for ; Tue, 20 Jul 1999 18:19:38 -0400 Received: from lrz.de (1Cust99.tnt1.rancho-cucamonga.ca.da.uu.net [208.251.225.99]) by sparrow.prod.itd.earthlink.net (8.9.3/8.9.3) with ESMTP id PAA07933 for ; Tue, 20 Jul 1999 15:11:22 -0700 (PDT) Received: (from eugene.leitl@localhost) by lrz.de (8.8.8/8.8.8) id PAA29716; Tue, 20 Jul 1999 15:09:07 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 20 Jul 1999 15:09:06 -0700 (PDT) To: Subject: molecular dynamics of charged solvated biosystems X-Mailer: VM 6.43 under 20.4 "Emerald" XEmacs Lucid Message-ID: <14228.61019.23243.679160@lrz.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id SAA05427 I've finally gotten around putting some of the "pretty pictures" from my Master's work (molecular dynamics of polylysine (chloride), lipid bilayers using X-PLOR; EGO; VMD; rasmol on a Linux box) on a less cranky server than liposome.genebee.msu.su: http://thematrix.acmecity.com/gift/202/ This work used Helmut Heller's work as a point of departure http://www.lrz-muenchen.de/~heller/membrane/membrane.html Out of curiousity, has anybody used massively parallel DSP systems since A. Gunzinger, U.A. Müller, W. Scott, B. Bäumle, P. Kohler, H.R. vonder Mühll, F. Müller-Plathe, W.F. van Gunsteren, W. Guggenbühl Achieving Super Computer Performance with a DSP Array Processor IEEE Computer Society Press Reprint, Los Alamitos, 1992, pp. 543-550 It seems reasonably certain that particle-in-the-cell types of algorithms like SPaSM http://ftp.swig.org/papers/sc96/INDEX.HTM could greatly profit from good price/performance ratio of modern DSPs (doing roughly one order of magnitude better than even Beowulfs). Regards, Eugene Leitl From chemistry-request@server.ccl.net Wed Jul 21 08:52:14 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA12304 for ; Wed, 21 Jul 1999 08:52:14 -0400 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id IAA26945 for ; Wed, 21 Jul 1999 08:43:41 -0400 (EDT) Received: from lua.ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id JAA28581 for ; Wed, 21 Jul 1999 09:42:44 -0300 (BSC) Received: (from daemon@localhost) by lua.ifi.unicamp.br (8.9.3/8.9.3) id JAA07426 for ; Wed, 21 Jul 1999 09:42:38 -0300 (BSC) Received: from dfa.ifi.unicamp.br(143.106.6.190) via SMTP by lua.ifi.unicamp.br, id smtpdaahhDa; Wed Jul 21 09:42:32 1999 Received: (from doretto@localhost) by dfa.ifi.unicamp.br (8.6.9/8.6.9) id JAA04224; Wed, 21 Jul 1999 09:42:31 -0300 Date: Wed, 21 Jul 1999 09:42:31 -0300 (BSC) From: Ricardo Luis Doretto - pos X-Sender: doretto@dfa To: chemistry@www.ccl.net Subject: MM at HyperChem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear ccl, I would like to know if it is possible to do molecular mechanics calculations at the Hyperchem with the ions Na+ and Cl- as the solvent. Thanks in advance, Ricardo From chemistry-request@server.ccl.net Wed Jul 21 11:16:55 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA13394 for ; Wed, 21 Jul 1999 11:16:55 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id LAA01278; Wed, 21 Jul 1999 11:08:27 -0400 (EDT) Date: Wed, 21 Jul 1999 11:08:26 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: Jan Labanowski Subject: DFT overview in CCL archives. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL survivors {:-)}... Someone must have advertised my quite outdated Overview Density Functional Theory lately or search robots found it, since I am geting e-mail about it. It is available as a link from the page: http://www.ccl.net/chemistry/resources/overview/ Several people asked me to provide a printable version (what was currently available in CCL archives was the HTML version made by latex2html). Since this was originally LaTeX, I placed the source and PostScript(600dpi) at: http://www.ccl.net/cca/documents/DFT/dft-overview/dft-tex/ or if you prefer ftp: ftp://ftp.ccl.net/pub/chemistry/documents/DFT/dft-overview/dft-tex/ But please, understand the limitations of this document. It was put together in a few days as an unofficial handout for some intro talk I was giving many years ago at ACS meeting in Chicago. It was not touched since then, and it is outdated and badly written. Someone suggested I put it on the Web, so I did, but maybe I should not. Use it at your own peril. Jan jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Wed Jul 21 00:31:10 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA08471 for ; Wed, 21 Jul 1999 00:31:09 -0400 Received: from hpdmraaa.compuserve.com (dh-img-rel-1.compuserve.com [149.174.206.132]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id AAA21468 for ; Wed, 21 Jul 1999 00:22:47 -0400 (EDT) Received: (from mailgate@localhost) by hpdmraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.1) id AAA13033 for chemistry@www.ccl.net; Wed, 21 Jul 1999 00:22:20 -0400 (EDT) Sender: tony@acdlabs.com Received: from noteb-tony.acdlabs.com (mid-qbu-nqf-vty30.as.wcom.net [216.192.98.30]) by hpdmraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.1) with SMTP id AAA12708; Wed, 21 Jul 1999 00:21:49 -0400 (EDT) Message-Id: <3.0.6.32.19990721002608.009a0c60@mail.acdlabs.com> X-Sender: tony@mail.acdlabs.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Wed, 21 Jul 1999 00:26:08 -0700 To: tony@acdlabs.com From: Tony Williams Subject: FREE PC-based Spectroscopy Viewing Software for NMR, MS, IR, UV-Vis and so on Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id AAA08472 ACD/SpecViewer 4.0 Freeware Advanced Chemistry Development is proud to present new SpecViewer. Now you can view not only NMR spectra (as in NMR Viewer), but also MS, UV, visible, IR, NIR and Raman spectra. Functionality extracted from our highly-successful ACD/SpecManager package, this new program is a convenient tool for viewing and representing processed spectra of different types through one interface. (Please note, though, that the FIDs cannot be processed in ACD/SpecViewer, although you can view them.) ACD/SpecViewer allows you to perform the following tasks: Import and display the major data formats (Galactic SPC, JCAMP-DX, ASCII) and ACD/ESP files Analyse spectral data without effecting them (e.g., Reference,Integration, Peak Picking, Annotation) Attach chemical structures to the spectrum. Print spectra and create reports using all the power of ACD/ChemSketch (required). ACD/SpecViewer 4.0 Freeware package also includes a set of spectral files that can be viewed as an examples. Download ACD/SpecViewer 4.0 Freeware http://www.acdlabs.com/download/ Advanced Chemistry Development... Expanding the Universe of Chemistry Software yet again. ********************************************************* Celebrate 20,000 downloads of ChemSketch ... see our Special Offer at http://www.acdlabs.com/special_offer.html *********************************************************                         Dr. Antony J. Williams                                       U.S. Office                           20 Overland Trail,                      West Henrietta, NY-14586                           Tel: 716-321-3528 Fax: 716-321-3528 Cellular: 716-820-0983                               Head Office                   Advanced Chemistry Development Inc.             133 Richmond Street West, Suite 605,                       Toronto, Ontario, M5H 2L3                                                                                  E-mail: tony@acdlabs.com                                           http://www.acdlabs.com                                          Tel:  416-368-3435                       Freefone: 1-800-304-3988                           Fax:416-368-5596 ********************************************************* From chemistry-request@server.ccl.net Wed Jul 21 13:31:15 1999 Received: from mentecolectiva.com (collecti@mentecolectiva.com [192.41.26.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA14744 for ; Wed, 21 Jul 1999 13:31:14 -0400 Received: from mentecolectiva.com ([168.176.51.17]) by mentecolectiva.com (8.8.5) id LAA09036; Wed, 21 Jul 1999 11:21:37 -0600 (MDT) X-Authentication-Warning: mentecolectiva.com: Host [168.176.51.17] claimed to be mentecolectiva.com Message-ID: <37960170.58A8BFCB@mentecolectiva.com> Date: Wed, 21 Jul 1999 12:20:48 -0500 From: Mauricio Esguerra Organization: Grupo de Quimica Teorica X-Mailer: Mozilla 4.51 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: ccl Subject: Comp. time vs. Year Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I want to know if anyone of you knows of any references regarding the change on the computational time required for some standard ab-initio calculations like water, benzene, coronene or others, against the year they were done using the same level of theory and of course taking advantage of the increase in computational power. Thanking your invaluable help, Mauricio Esguerra N. Grupo de Quimica Teorica Facultad de Ciencias Universidad Nacional de Colombia From chemistry-request@server.ccl.net Wed Jul 21 13:58:15 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA14941 for ; Wed, 21 Jul 1999 13:58:15 -0400 Received: from techunix.technion.ac.il (mailer@techunix.technion.ac.il [132.68.1.28]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id NAA08202 for ; Wed, 21 Jul 1999 13:49:46 -0400 (EDT) Received: from tx.technion.ac.il (cedl09.technion.ac.il [132.68.80.95]) by techunix.technion.ac.il (Postfix) with ESMTP id 3694B8651 for ; Wed, 21 Jul 1999 20:49:41 +0300 (IDT) Message-ID: <37960409.90B276ED@tx.technion.ac.il> Date: Wed, 21 Jul 1999 20:31:53 +0300 From: Irena Efremenko Organization: Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa 32000 X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CCL Computational Chemistry List Subject: Pd parametrization for Mopac Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hello, I would like to know if it is possible to get semiempirical parameters for MOPAC calculations (MNDO-d, AM1 or PM3(tm)). Any suggestions will be appreciated. Thanks in advance, Irena From chemistry-request@server.ccl.net Wed Jul 21 22:44:26 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA18153 for ; Wed, 21 Jul 1999 22:44:25 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id WAA17393 for chemistry@ccl.net; Wed, 21 Jul 1999 22:35:52 -0400 (EDT) Date: Wed, 21 Jul 1999 22:35:52 -0400 (EDT) From: "E. Lewars" Message-Id: <199907220235.WAA17393@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: TIMES FOR CALCULATIONS OVER THE YEARS--SOME ANSWERS 1999 July 21 Hello, M. Esguerra asked: > 21-JUL-1999 13:26:53.94 >From: IN%"esguerra@mentecolectiva.com" "Mauricio Esguerra" >To: IN%"chemistry@server.ccl.net" "ccl" >Subj: CCL:Comp. time vs. Year > > >Hello, > >I want to know if anyone of you knows of any references regarding the >change on the computational time required for some standard ab-initio >calculations like water, benzene, coronene or others, against the year >they were done using the same level of theory and of course taking >advantage of the increase in computational power. > >Thanking your invaluable help, > > >Mauricio Esguerra N. >Grupo de Quimica Teorica >Facultad de Ciencias >Universidad Nacional de Colombia >>=========== The Summer 1993 edition of Gaussian NEWS says: Approx. times for single-point RHF/6-31G* calc on sym-triamino-trinitro- benzene (300 basis functions): Polyatom (ca. 1967) on CDC 1604 200 years (if it would run at all) G80 on VAX 11/780 1 week (if it would run at all) G88 on Cray Y-MP 1 hr on IBM RS/6000 4.5 hr (Model 550) G92 on Cray Y-MP 9 min on Cray C90 4.5 min on IBM RS/6000 1 hr on 486 DX/50 20 hr (a PC) ------ (G98 550 MHz Pentium III ??? --EL) In "The Development of Computational Chemistry in the United States", by J. D. Bolcer and R. B. Hermann, Chapter 1 in _Reviews in Computational Chemistry_, Vol 5 (1994), it is said (page 12) that computers in 1989 were 100 000 (10^5) times faster than in 1959 [Coulson, speaking in 1959 + 30 years]. E. Lewars ====================================================== From chemistry-request@server.ccl.net Wed Jul 21 22:46:49 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA18215 for ; Wed, 21 Jul 1999 22:46:49 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id WAA17446 for chemistry@ccl.net; Wed, 21 Jul 1999 22:38:15 -0400 (EDT) Date: Wed, 21 Jul 1999 22:38:15 -0400 (EDT) From: "E. Lewars" Message-Id: <199907220238.WAA17446@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: MP2 cf. HF FOR NMR SPECTRA Hello, I read somewhere that NMR chemical shifts calc at the MP2 level are somewhat better than at the HF level. Has anyone a reference to this? Thanks. E. Lewars ======= From chemistry-request@server.ccl.net Wed Jul 21 23:06:22 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA18418 for ; Wed, 21 Jul 1999 23:06:22 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id WAA18010 for chemistry@ccl.net; Wed, 21 Jul 1999 22:57:48 -0400 (EDT) Date: Wed, 21 Jul 1999 22:57:48 -0400 (EDT) From: "E. Lewars" Message-Id: <199907220257.WAA18010@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: SOME MORE REPLIES re ADIABATIC/VERICAL IONIZATION... 1999 July 20 MORE ANSWERS TO ADIABATIC AND VERTCAL IONIZATION ENERGIES I have two more replies to my question on adiabatic & vertical IEs, and one "reply" from me. Thanks again to everyone who responded. E. Lewars ================= #1a Subject: vertical vs. adiabatic ie's Date: Mon, 19 Jul 1999 14:09:52 -0400 Dear Dr. Lewars, You can find vertical and adiabatic ionization energies in many experimental articles on UV photoelectron spectroscopy. Experimentally, the vertical IE corresponds to the maximum of the band envelope, which can easily be measured. You can generally find this kind of IE in PES articles, unless otherwise stated. In contrast, the adiabatic IE (which is due to the v=0 - v=0 transition) is often associated with the photoelectron band onset. This, of course, is only an entirely valid assumption if the band is resolved and the vibrational assignment has been done. It is usually fairly easy to find out from the experimental article whether the published value indeed refers to the experimental band maximum, i.e. to the vertical value. However, you can generally get a better estimate for the adiabatic IE of a molecule from photoionzation mass spectroscopy. In a similar manner, EA values can be obtained from papers on photodetachment experiments. I would like to note that there are a number of computational articles dealing with the issue of ionization energies and electron affinities. The vertical ionization energy is calculated as the energy difference between the neutral molecule and the cation at the geometry of the neutral. In contrast, the adiabatic ionization energy is usually taken as the energy difference between the two at their respective equilibrium geometries. The vertical and adiabatic electron affinities are calculated analogously, as the energy difference between the anion and the neutral. The IE value obtained using Koopmans' theorem will be close to the vertical IE. However, this is only true if your molecule is closed-shell (otherwise Koopmans' theorem will not hold anyway) and the calculated value will neglect the so-called correlation and reorganization energy contributions. On the other hand, if you calculate the IE or EA as an energy difference, the reorganization contribution is taken care of by definition and you can deal with the correlation energy contribution by using an appropriate level of theory. You will also find papers on diatomic molecules (and a few triatomics) where the complete Franck-Condon envelope has been calculated, not only those two characteristic energies. I hope this helps. Best regards, Miklos Feher ************************************************ Dr. Miklos Feher senior scientist, computational chemistry Nanodesign Inc., Suite 300, Research Park Centre 150 Research Lane, Guelph, ON, N1G 4T2, Canada Tel: 519-823-9088 Fax: 519-823-9401 e/mail:mfeher@nanodesign.com ************************************************ =========== #2a 1999 July 21 >From: M. Feher REFERENCES Hello, Thanks for your e/mail. There are a number of books on uv photoelectron spectroscopy, which discuss the measurement of vertical and adiabatic ionization energies. The couple of best general ones: J.H.D. Eland: Photoelectron Spectroscopy, Butterworth, London, 1984. J.H.M. Hollas: High Resolution Spectroscopy, Butterworth, London, 1982. A more detailed discussion of the ionization process and a comparison of IE values from different methods can be found in: J. Berkowitz, Electron Spectroscopy: Theory, Techniques and Applications, Academic Press, London, 1976. You can find a lot of interpreted spectra for molecules of the size that are of interest to you in the book of the inventor of PES: D.W. Turner: Molecular photoelectron spectroscopy, Wiley, London, 1970 and a detailed compilation of spectra and assignments in: K. Kimura: Handbook of HeI photoelectron spectra of fundamental organic molecules : ionization energies, ab initio assignments, and valence electronic structure for 200 molecules, Japan Scientific Societies Press, New York, 1981. Luckily copies of all of these books are available in the UoT Library. In terms of vertical and adiabatic electron affinities, I am not aware of any books. Nonetheless, you can find many articles and reviews if you search the literature for negative ion photoelectron spectroscopy, UVPES of anions or, as it is sometimes called, photodetachment spectroscopy. As you will see in the books and articles, my recipe for determining vertical IE's of EA's holds in most cases, with a few exotic exceptions (such as when the molecule autoionizes or pre-dissociation occurs, etc.). The adiabatic value is a bit more uncertain, unless the vibrational structure is resolved - there are plenty of examples where this is the case. Your source for appearance potentials is probably more reliable for the adiabatic values, though. One must be very careful with Koopmans' theorem IE's: it breaks down more often than many people realize, the simplest case of course being the nitrogen molecule. Just a comment about the table of values: the relative magnitude of the experimental vertical and adiabatic values for acetone seems odd. I hope this helps. You can e/mail me if you have further questions. Good luck with the calculations! Best regards, Miklos Feher ************************************************ Dr. Miklos Feher senior scientist, computational chemistry Nanodesign Inc., Suite 300, Research Park Centre 150 Research Lane, Guelph, ON, N1G 4T2, Canada Tel: 519-823-9088 Fax: 519-823-9401 e/mail:mfeher@nanodesign.com ************************************************ =========== #3a (E. Lewars) I have found that the compilation R. D. Levin and S. G. Lias, "Ionization Potential and Appearance Potential Measurements, 1971-1981", National Bureau of Standards, 1982 puts a V besides those IEs that are vertical, allowing one to conveniently compare vertical and adiabatic energies. This may be of some interest--here are some ionization energies I calculated: ----------------------------------------------------------------------- IEs are in eV The basis set for the calculations is 6-31G* The exp values are from R. D. Levin and S. G. Lias, "Ioniation Potential and Appearance Measurements, 1971-1981", National Bureau of Standards, 1982, except for the CH3SH value, which is quoted in L. A. Curtis, R. H. Nobes, J. A. Pople and L. Radom, J Chem Phys, 1992, 97, 6766. ========================================================================= IE from deltaE IE from Koopmans some exp values HF MP2(FC) HF MP2(FC) CH3OH adiabatic 9.38 10.57 ---- ---- 10.90 CH3OH vertical 9.66 10.82 12.06 12.12 10.95 CH3SH adiabatic 8.34 8.97 ---- ---- 9.44 CH3SH vertical 8.38 9.03 9.69 9.69 (sic) --- acetone adiabatic 8.19 9.63 ---- ---- 9.71, 9.74 acetone vertical 8.37 9.78 11.07 11.19 9.5, 9.72 =========================================================================== G2 calculations give accurate IEs and EAs, but are practical only for small molecules, and can't be conveniently (i.e. using the automated prceedure implemented in Gaussian) used for vertical energies (since the geometry of the ion would be altered from that of the neutral precursor). G2: see e.g. Curtis et al above, and L. A. Curtis, D. J. Lucas, and J. A. Pople, J Chem Phys, 1995, 102, 3292, and refs therein. Also J. B. Foresman and A. E. Frisch, "Exploring Chemistry with Electronic Structure Methods", 2ns ed., Gaussian Inc., Pittsburgh, PA, 1996, Chapter 7. ===============