From chemistry-request@server.ccl.net Mon Aug 28 11:51:37 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA12733 for ; Mon, 28 Aug 2000 11:51:37 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA07392; Mon, 28 Aug 2000 11:51:18 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 28 Aug 2000 11:50:57 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0G0000FJLEW64R@lvlmail.unitedcatalysts.com>; Mon, 28 Aug 2000 11:55:19 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <3YY6M0PJ>; Mon, 28 Aug 2000 11:49:41 -0400 Content-return: allowed Date: Mon, 28 Aug 2000 11:49:40 -0400 From: "Shobe, Dave" Subject: RE: Can change of 0.02-0.05 Angstrams in bond to change radically system To: "'art''" , "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6384F8@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="koi8-r" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA12734 In transition metal complexes the answer is "yes, sort of." :-) A small change in bond length can lead to a change in the ground electronic state. It's also very easy in ab initio calculations of transition metal complexes for the wavefunction not to end up in the ground state. There is an analogy between calculation of the wavefunction and optimization of the geometry (both involve varying parameters to minimize an energy), and it's possible to end up at a "stationary point" which is a local but not the global minimum. It's also possible to end up with a wave function which is analogous to a transition state or higher-order saddle point. Gaussian has a keyword "stable" to check for this. --David Shobe SØd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Any opinions herein are not necessarily representative of SØd-Chemie. -----Original Message----- From: art' [mailto:Arturas.Ziemys@vaidila.vdu.lt] Sent: Monday, August 28, 2000 7:39 AM Cc: Computational Chemistry List Subject: CCL:Can change of 0.02-0.05 Angstrams in bond to change radically system Hi, CCLers, Can change of 0.02-0.05 Angstrams in bond length to change radically MO system ? I've got a serial of calculations whith growing one bond length in heme system. For some of calculated points the structure of HOMO were very diffrent from the point of view of contribution coefficients of atoms. Is it possible? Any opinion is wellcome. By the way, interesting fatc that in the bond growth length by 0.3 Angstrams, there alternating Single Point calculations, where convergence speed changes by 3-5 times >...( for example .. - 25 -155 -40 -122 -50 -90 - ...). As I mentioned, the step is around 0.02 Angstrams. Is it not strange ?????? A.Ziemys -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Mon Aug 28 18:38:34 2000 Received: from cranc02.cra.canon.com (gatekeeper.cis.canon.com [205.227.186.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA14747 for ; Mon, 28 Aug 2000 18:38:33 -0400 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2650.21) id ; Mon, 28 Aug 2000 15:37:30 -0700 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832067D33@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: Summary of HOMO-LUMO calculation suggestions Was: A Novice and HO MO-LUMO bandgap calculations Date: Mon, 28 Aug 2000 15:37:29 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Greetings and thank you for all of your responses, Here are the general conclusions that I have drawn from your posts; I will have the actual posts follow. 1. For realistic UV-Vis absorption calculations, ZINDO/s is the way to go. (Hyperchem does have ZINDO) 2. Most semi-empirical methods greatly overestimate the energy level of the LUMO. 3. Calculating the HOMO-LUMO bandgap is difficult, since the assumption by the model is that the molecule is neutral and at its ground state. Once an electron was removed from the HOMO or added to the LUMO coulombic interactions would change the energy level, and this interaction is not taken into effect. 4.For a more accurate feeling of band gap interactions, ab-initio methods (namely DFT, with which I am not familiar) are probably most helpful. (Can anyone recommend a DFT program?) 5. Initial geometry optimization is important Thanks again, T.Thoms Message 1: pm3 and even hartree-fock methods are poor for describing virtual (unoccupied) states. try a method with electron correlation (mpx or ci). Message 2: Equating a molecular orbital energy difference to an electronic excitation energy is wrong, primarily for two reasons: 1) The energy required to promote an electron from orbital i to orbital j (say, >from the HOMO to the LUMO) is not at all equal to the orbital energy difference e(j) - e(i). The promotion energy E(i-->j) can be expressed as E(i-->j) = e(j) - e(i) - v(i,j) where the term -v(i,j) represents the interaction between a hole in orbital i and an electron in orbital j. This term may be relatively small if the two molecular orbitals are spatially separated, but in general, v(i,j) amounts to several electron volts and is by no means negligible. 2) The wavefunction |i-->j> of an excited electronic configuration is not in general a good approximation to an eigenfunction of the many-electronic Hamilton operator H. Generally, matrix elements corresponding to j|H|k-->l> are not close to zero. Hence, excited configurations tend to interact, and a proper description must include Configuration Interaction, (CI). Of particular importance is the first order CI between near-degenerate configurations of the same symmetry, f.inst. for alternant hydrocarbons (like styrene) where it gives rise to "plus" and "minus" states. - Inclusion of multiply excited configurations (like i,k-->j,l etc.) in the CI formally accounts for electronic correlation effects, thus leading to a description going beyond the orbital picture. However, semiempirical CI-procedures (PPP, CNDO/S, INDO/S, ZINDO, etc.) usually limit the CI expansion to singly excited configurations, and account for correlation effects by empirical adjustment of parameters in the models. In summary, if you want to predict electronic excitation energies for conjugated organic molecules with HyperChem, try ZINDO/S with CI. Application of ZINDO/S should be explained in the HyperChem user's manual. - Good Luck! Message 3: Try ZINDO, and especially the spectroscopic stuff. These are generally very good. Message 4: HOMO-LUMO gap energies overestimate the actual excited state energies (and frequently by quite something). At best the gap is useful for some trends, but don't expect any miracles from it. The simplest way to imagine this is that both the HOMO and the LUMO change in going >from 2 resp. 0 electrons in it, to a situation with 1 electron in each, and that the interaction between the different orbitals also changes upon this change in occupancy (so e.g. the electron may not 'fully' end up in the LUMO, but also 'to some degree' in higher orbitals). In short: the HOMO-LUMO excitation picture is somewhat too simple, and this is independent of the programs used. A recent readable review is one by B.O. Roos in Acc. Chem. Res. (either this or last year). Somewhat better to significantly better (depending on the case) results can be obtained by either parametrized semiempirical methods (ZINDO is one of them, INDO/s another; isn't either of them in Hyperchem?), or by heavy-duty ab initio calculations (such as TD-DFT or CASSCF). Depending on your aims, you will have to choose between them. Message 5: Try with MOPAC AM1 just to compare MOPAC AM1 and PM3. I have compared these two methods on one molecular system. In this case band-gaps very comparable with eachother, but heats of formation were different. I am sure someone will tell you that QM (quantum mechanics) and/or DFT are better methods to use, but of course these methods are much more timeconsuming. See if you find this web-site interesting: 9.7 Comparison of Calc'd and Observed for MNDO, AM1, and PM3 - Next: Notes on the Table Up: 9. Accuracy of Methods Previous: 9.6 Faults and Errors 9.7 Comparison of Calc'd and Observed for MNDO, AM1, and PM3 : http://www.psgvb.com/Mopac/html/node657.html Have a nice day, Message 6: I suspect that you are running standard INDO/1S of Zerner, et.al. Errors of 30-100 NM in Lmax are common...... Quality geometries often help correlations of Lmax(computed) against experiment, but the correlation does _not_ have slope of 1 and intercept of 0. Intercept is ofted ~ 70-100 NM, depending on the size of the molecule.. Message 7: PM3 cannot reproduce the real band gap because PM3 can not handle exact value of LUMO energy. Also PM3 was not parameterized to estimate the UV spectra. You may use DFT program for evaluating HOMO/LUMO gap, and ZIDO/S is known to be very powerful to calculate UV absorption spectra. Message 8: Your problem is a common one. I encourage you to search the CCL archives for this year and the last you to find extensive and more sophisticated discussions of this problem. As you observed, HOMO-LUMO bandgaps are never a good measure of actual excitation energies. There are many reasons why, but here is one way to look at it. The HOMO energy is a measure of how hard it is to remove an electron from the neutral molecule, and the LUMO energy (taken with a large grain of salt) is a measure of how hard it is to add an electron to the neutral molecule. Excitation, by contrast, can be thought of as removal of an electron from the neutral molecule (giving a radical cation), followed by return of the electron to an unoccupied orbital of the RADICAL CATION. It is much easier to add an electron to a radical cation than it is to add an electron to a neutral molecule, so excitation energies are much smaller than HOMO-LUMO bandgaps. Message 9: A simple HOMO-LUMO picture for UV Vis spectra (especially for conjugated species is fundamentally incorrent). Something liek PM3 can only be successfully used for ground state geometries and there to0 (PM3 being a semi-empirical method), you could encounter problems. When you say band-gap I presume you are refering to excitattion energies. What kind of systems ar eyou using (# of heavy atoms etc)? Fore spectra you need to use what are known as CI (configuration interaction) methods and for a molecule like styrene you need at least double CI. Hyperchem should include ZINDO. Have you tried that? Message 10: As far as I know, semi-empirical methods like PM3 overestimate the energy of LUMO orbitals. There are techniques to reduce this effect but I think, since you are dealing with small molecules, that the most effective way to get better results is to use some ab initio method. HyperChem 6 allows you to do that at some extent. From chemistry-request@server.ccl.net Tue Aug 29 07:27:52 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA18759 for ; Tue, 29 Aug 2000 07:27:51 -0400 Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id NAA10899 for ; Tue, 29 Aug 2000 13:27:40 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id NAA17076; Tue, 29 Aug 2000 13:27:39 +0200 Date: Tue, 29 Aug 2000 13:27:38 +0200 (MDT) From: Harald Svedung To: chemistry@server.ccl.net Subject: F2 Ne potential Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all of you, I'm about to take a look at rovibrational energy transfer in F2-Ne collisions. Does anyone have a subroutine implementing the potential in: K. W. Chan, T. D. Power, J. Jai-nhiknan and S. M. Cybulski, J. Chem. Phys. 110 860-869 (1999) preferably giving the intermolecular potential energy as a function of the interatomic distances. Many thanks in advance! :-) /Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@server.ccl.net Tue Aug 29 09:55:23 2000 Received: from facepe.dqf.ufpe.br (root@facepe.dqf.ufpe.br [150.161.5.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19343 for ; Tue, 29 Aug 2000 09:55:21 -0400 Received: from npd.ufpe.br (pipa.dqf.ufpe.br [150.161.5.24]) by facepe.dqf.ufpe.br (8.9.3/8.8.7) with ESMTP id KAA11233 for ; Tue, 29 Aug 2000 10:58:01 -0300 Message-ID: <39ABC117.75F487FD@npd.ufpe.br> Date: Tue, 29 Aug 2000 10:56:39 -0300 From: Gerd Bruno Rocha X-Mailer: Mozilla 4.72 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Bartels Program Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, Does anyone know where I can get a copy of the fortran source of the program written by Bartels used in the parameterization procedure of semiempirical methods ? Thank you in advance, -- Gerd Bruno www.dqf.ufpe.br From chemistry-request@server.ccl.net Tue Aug 29 09:07:22 2000 Received: from email.guomai.sh.cn (cqvapiwxkn@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19165 for ; Tue, 29 Aug 2000 09:07:20 -0400 Received: from guomai.sh.cn ([202.101.13.70]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0G0200F8N2F06X@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Tue, 29 Aug 2000 21:21:02 +0800 (CST) Date: Tue, 29 Aug 2000 21:04:27 +0800 From: Yubo Fan Subject: ECP for Lanthanides? To: CHEMISTRY@ccl.net Message-id: <39ABB4DB.509303AA@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.73 [en] (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, I am going to deal with some reaction concerning Lanthanides. And I found a reference (M. Kaupp, P.v.R. Schleyer, M. Dolg, H. Stoll, J. Am. Chem. Soc. 1992, 114, 8202), in which some particular ECP basis sets were used. These ECPs treat [Kr]_4d10_4fx as fixed core. Could you please tell me where can I get these basis sets. If I muse edit the G98 files for these basis sets based on references, how should I do. I will summarize. Thanks in advance Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Tue Aug 29 09:07:22 2000 Received: from email.guomai.sh.cn (dbdztfkluu@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19166 for ; Tue, 29 Aug 2000 09:07:20 -0400 Received: from guomai.sh.cn ([202.101.13.70]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0G0200F8I2EX6X@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Tue, 29 Aug 2000 21:20:59 +0800 (CST) Date: Tue, 29 Aug 2000 20:56:31 +0800 From: Yubo Fan Subject: Is the scale available for B3LYP/LanL2DZ FREQ calculation? To: CHEMISTRY@ccl.net Message-id: <39ABB2FE.CA7047CD@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.73 [en] (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, everyone, I tried some metal clusters' G98 jobs in these days. I cannot find the frequency scales for LanL2DZ basis set. Could somebody have the scale for B3LYP/LanL2DZ? If possible, please tell me the reference. Thanks in advance. Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Tue Aug 29 14:27:03 2000 Received: from ftpbox.mot.com (ftpbox.mot.com [129.188.136.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA20982 for ; Tue, 29 Aug 2000 14:27:03 -0400 Received: [from pobox.mot.com (pobox.mot.com [129.188.137.100]) by ftpbox.mot.com (ftpbox 2.1) with ESMTP id LAA07423 for ; Tue, 29 Aug 2000 11:27:03 -0700 (MST)] Received: [from msgphx4.sps.mot.com (msgphx4.sps.mot.com [216.3.20.13]) by pobox.mot.com (MOT-pobox 2.0) with ESMTP id LAA24812 for ; Tue, 29 Aug 2000 11:27:02 -0700 (MST)] Received: from email.mot.com ([223.189.20.185]) by msgphx4.sps.mot.com (Netscape Messaging Server 3.61) with ESMTP id AAA6424 for ; Tue, 29 Aug 2000 11:27:01 -0700 Sender: korkin@pobox.mot.com Message-ID: <39AC0568.45E5DF5@email.mot.com> Date: Tue, 29 Aug 2000 11:48:09 -0700 From: "Anatoli Korkin (r40757)" Organization: Motorola Semiconductor Products Sector X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: WANTED: carbon in MeOx/Si film Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Motorola-Sent-Wireless: 1 Dear Colleagues, Can someone help me with papers/reviews on carbon in transitional metal oxide films deposited on silicon using organometallic precursors. Where is carbon located before and after annealing, e.g. substitutional or interstitial? In MeOx film, in silicon or at the interface? Does it have thermodynamic or kinetic stability? Any information which can help to conduct investigation will be kindly appreciated :-) I am temporary NOT at CCL: many trips to avoid the heat in Phoenix :-) Nice chats at the list can easily overload a mailbox in a few weeks of absence. Thanks a lot in advance, Anatoli r40757@email.sps.mot.com From chemistry-request@server.ccl.net Tue Aug 29 14:33:21 2000 Received: from iris.iupui.edu (iris.iupui.edu [134.68.220.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA21023 for ; Tue, 29 Aug 2000 14:33:20 -0400 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by iris.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id NAA25498 for ; Tue, 29 Aug 2000 13:33:21 -0500 (EST) Message-ID: Date: 29 Aug 2000 13:49:44 -0500 From: "Boyd" Subject: COMP symposium award To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Dear CCLers, Last week, the Computers in Chemistry Division (COMP) held the first ever Emerging Technology Symposium at the American Chemical Society National Meeting, Washington, DC. Seven speakers competed for a prize of $1000, sponsored by Schroedinger, Inc. We are happy to announce the winner, who received a cash prize at the meeting: Prof. Amiram Goldblum (Hebrew University of Jerusalem) spoke on work by himself and his student Meir Glick. The talk was entitled "A novel stochastic algorithm for structure predictions in proteins and for biomolecular interactions." The following six speakers received a complimentary volume of "Reviews in Computational Chemistry": Melissa L. Plount Price (Yale University) Matthew R. Lee (University of California, San Francisco) Randy J. Zauhar (University of the Sciences in Philadelphia) Shiang-Tai Lin (University of Delaware) Thomas F. Hendrickson (Agouron Pharmaceuticals) Joao M. Aires-de-Sousa (New University of Lisbon, Portugal) Congratulations to Amiram and everyone else who participated. The seven talks were judged by a Panel of Experts consisting of Prof. Curt Breneman, Dr. George R. Famini, Dr. Charles H. Reynolds, Dr. Peter S. Shenkin, Dr. David C. Spellmeyer, and Dr. Terry R. Stouch. Thanks, Don Donald B. Boyd, Ph.D. Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Indiana University-Purdue University at Indianapolis E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Tue Aug 29 15:04:52 2000 Received: from herald.cc.purdue.edu (herald.cc.purdue.edu [128.210.11.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21348 for ; Tue, 29 Aug 2000 15:04:52 -0400 Received: from [209.178.161.64] by herald.cc.purdue.edu with ESMTP for CHEMISTRY@ccl.net; Tue, 29 Aug 2000 14:04:46 -0500 Mime-Version: 1.0 Message-Id: Date: Tue, 29 Aug 2000 12:11:00 -0800 To: CHEMISTRY@ccl.net From: Eric Scerri Subject: Richard Bader's approach ? Content-Type: text/plain; charset="us-ascii" ; format="flowed" Would anyone be willing to explain the essential difference between Richard Bader's approch to quantum chemistry and more conventional ab inito work? Also if possible, how does this approach relate to mainstream DFT work? regards, From chemistry-request@server.ccl.net Tue Aug 29 15:46:50 2000 Received: from utility1.atinc.com (utility1.atinc.com [207.2.186.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21599 for ; Tue, 29 Aug 2000 15:46:50 -0400 Received: from xdata1.atinc.com (xdata1.atinc.com [10.160.0.3]) by utility1.atinc.com (Build 91 (devel) 8.9.3/NT-8.9.3) with ESMTP id PAA02446 for ; Tue, 29 Aug 2000 15:44:51 -0400 Received: by xdata1.atinc.com with Internet Mail Service (5.5.2650.21) id ; Tue, 29 Aug 2000 15:44:32 -0400 Message-ID: <7BDF92407E0CD311B42400902745F222012A2AF2@xdata1.atinc.com> From: "Donahue, Mike" To: "'CHEMISTRY@ccl.net'" Subject: virtual IMS Date: Tue, 29 Aug 2000 15:44:31 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain Hi anybody interested, Is there software currently available that can mimic reactions typical of an IMS(Ion Mobility Spectrometer)? Any info would be greeatly appreciated. Thanks, Mike Donahue From chemistry-request@server.ccl.net Tue Aug 29 16:08:13 2000 Received: from be-research.ucsd.edu (be-research.ucsd.edu [132.239.236.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA21772 for ; Tue, 29 Aug 2000 16:08:12 -0400 Received: (from dsteiger@localhost) by be-research.ucsd.edu (8.9.3/8.9.3) id NAA18588; Tue, 29 Aug 2000 13:08:12 -0700 (PDT) Date: Tue, 29 Aug 2000 13:08:12 -0700 (PDT) Message-Id: <200008292008.NAA18588@be-research.ucsd.edu> X-Authentication-Warning: be-research.ucsd.edu: dsteiger set sender to dsteiger@be-research.ucsd.edu using -f From: Don Steiger To: chemistry@ccl.net CC: dsteiger@be-research.ucsd.edu Subject: Dielectric of NON bulk water. Does anybody know of any crude formulas (or methods) for estimating the dielectric of a "small" number of water molecules. I am looking for something that is just a little better than always defaulting to 80. Thanks, Don dsteiger@be-research.ucsd.edu From chemistry-request@server.ccl.net Tue Aug 29 17:27:53 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA22180 for ; Tue, 29 Aug 2000 17:27:53 -0400 Received: from ariya404 (ariya404.Chem.McGill.CA [132.206.205.21]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id RAA17764 for ; Tue, 29 Aug 2000 17:27:52 -0400 (EDT) Message-Id: <200008292127.RAA17764@sirocco.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: chemistry@ccl.net Date: Tue, 29 Aug 2000 17:27:53 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: QCISD()/CCSD() and T1Diag Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Dear CCLers, I would greatly appreciate receiving any help regarding the next two questions on QCISD/CCSD keyword and T1Diag command in G98W: (i) I found that upon any modifications applied with QCISD/CCSD keywords, e.g.: #P QCISD/6-31G* QCISD(MaxCycle=40) or #P QCISD/6-31G* QCISD(T1Diag) Gaussian performs calculation using Brueckner doubles. Why does it do this? How should one treat the energies obtained in such calculations? (ii) Does Gaussian calculate the value of T1/Q1 diagnostic or I have to do it myself? How can I do it (part of the output is presented below)? There is no explanation in Gaussian manual/help about it. I have read the quoted papers, but it didn't help me much. Sincerely yours, Dr. Alexei Khalizov ------------------------------------------------ Doing CCD using Brueckner orbitals... RMS singles vector = 7.71D-06 which is small enough for convergence. Time for triples= 154.00 seconds. T4(BD)= -0.27566640D-01 BD(T)= -0.10024046695D+04 Leave Link 916 at Sun Apr 30 19:41:58 2000, MaxMem= 8388608 cpu: 254.0 (Enter C:\G98W\l915.exe) UMP5: MDV= 8388608. Brueckner Doubles with Triples and Quadruples (BD(TQ)) ================================================= ===== Saving the triples amplitudes on disk, using 58994116 words of disk space. Time for triples= 170.00 seconds. Disk space used for TT scratch files : 62365056 words E5TTaaa = 0.81839768D-04 E5TTaab = -0.13959555D-03 E5TTabb = -0.24724111D-03 E5TTbbb = 0.86337162D-04 E5TT = -0.21865973D-03 E5TQ2 = 0.61318769D-02 EQQ2 = -0.38569674D-02 DE5 = 0.20562497883D-02 BD(TQ) = -0.10024026133D+04 ------------------------------------------------------- ------------------------- Dr. Alexei Khalizov Department of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 Phone: (514) 398-6920 Fax: (514) 398-2382 From chemistry-request@server.ccl.net Tue Aug 29 18:15:12 2000 Received: from Mercury.acs.unt.edu (mercury.acs.unt.edu [129.120.220.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA22444 for ; Tue, 29 Aug 2000 18:15:11 -0400 Received: from jove.acs.unt.edu (10759@jove.acs.unt.edu [129.120.220.41]) by Mercury.acs.unt.edu (8.8.8/8.8.8) with ESMTP id RAA11324 for ; Tue, 29 Aug 2000 17:15:09 -0500 (CDT) Received: from localhost (tdp0006@localhost) by jove.acs.unt.edu (8.8.8/8.8.8) with ESMTP id RAA14964 for ; Tue, 29 Aug 2000 17:15:08 -0500 (CDT) Date: Tue, 29 Aug 2000 17:15:08 -0500 (CDT) From: TREVOR D POWER To: chemistry@server.ccl.net Subject: Re: CCL:F2 Ne potential In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Harald, You can get the program for calculating two-dimensional surfaces, that is for a given value of r, but you will have to figure out something better than what we used for a three- dimensional surface. Since our dynamical calculations were very approximate, the error made by using a 3D surface described in the paper was not a crucial factor. However, if one wants to do more accurate calculations a better representation of the 3D surface is needed. Regards, Trevor D. Power NT Station, Box 305070 Department of Chemistry University of North Texas Denton, TX 76203-5070 tdp0006@unt.edu On Tue, 29 Aug 2000, Harald Svedung wrote: > Hi all of you, > > I'm about to take a look at rovibrational energy transfer in F2-Ne > collisions. Does anyone have a subroutine implementing the potential in: > > K. W. Chan, T. D. Power, J. Jai-nhiknan and S. M. Cybulski, J. Chem. > Phys. 110 860-869 (1999) > > preferably giving the intermolecular potential energy as a function of > the interatomic distances. > > Many thanks in advance! > > :-) > /Harald > > > Harald Svedung (Ph.Lic.) phone: +46-31-7722816 > Department of Chemistry fax: +46-31-167194 > Physical Chemistry home phone: +46-31-240897, +46-709223206 > Goeteborg University home e-mail: harald.svedung@svedung.pp.se > SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Tue Aug 29 23:19:27 2000 Received: from xx1.icas.ac.cn (root@[159.226.64.181]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA23565 for ; Tue, 29 Aug 2000 23:19:21 -0400 Received: from zhangxd215 ([159.226.64.110]) by xx1.icas.ac.cn (8.8.7/8.8.7) with SMTP id RAA00832; Mon, 28 Aug 2000 17:00:05 GMT Message-ID: <000201c01196$7e9d0480$6e40e29f@zhangxd215> From: "zhangxd" To: , "Computational Chemistry List" References: <39A1B113.59576DBD@ksu.edu> <003901c00c46$44ecfd80$933a5392@ciencias.uchile.cl> Subject: one question Date: Tue, 29 Aug 2000 16:49:25 +0800 hi. CCLers, When I run AMBER5.0, I face a problem as follows: Reading &cntrl namelist w/ portable lib old-style input no longer supported Since I just begin to use this program, please tell me what happaned.Thx!