From toukie@zui.unizh.ch Fri Apr 24 06:26:37 1998 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA08042; Fri, 24 Apr 1998 05:43:37 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA27594; Fri, 24 Apr 1998 11:43:34 +0200 Message-Id: <3.0.3.32.19980424114705.0068929c@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 24 Apr 1998 11:47:05 +0200 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: COSMO vs. the water box Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; I have recently gained access to CambridgeSoft's programme "Chem3D", and have been experimenting with one of its modules, MOPAC97. Towards this end, I have attempted the energy minimisation of a "semi-optimised" structure of chloramphenicol using the PM3 Hamiltonian with COSMO (EPS = 78.4, NSPA = 60). However, no matter what combination of keywords I try, I cannot get gnorm < 1.9. I read in the MOPAC93 manual that gnorm for a COSMO calculation may not go below 1% of the value of the "dielectric energy"; I'm not sure what Dr. Stewart means by "dielectric energy". My questions are as follows: (a) Does "dielectric energy" = dielectric constant? If not, what _is_ the dielectric energy? (b) What is it about COSMO that usually precludes gnorm going below ca. 1% of the "dielectric energy"? (c) What would be the "quality" of a COSMO-miminised structure for which the terminal gnorm value is ca. 1.9? (d) Generally speaking, how does the quality of a COSMO-mimimised aqueous-solvated structure compare to the same structure minimised using molecular mechanical techniques when that structure is embedded in a water box? (d) I am given to understand that the Miertus-Scirocco-Tomasi solvation model works best with the AM1 Hamiltonian. I would appreciate hearing from person who have had the opportunity to compare results of energy minimisations of aqeuous-solvated molecules using the AM1 Hamiltonian + MST and AM1 + COSMO, particularly with respect to the quality of the final structures obtained. Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From andrei@cc.nifhi.ac.ru Fri Apr 24 18:49:03 1998 Received: from cc.nifhi.ac.ru for andrei@cc.nifhi.ac.ru by www.ccl.net (8.8.3/950822.1) id RAA13872; Fri, 24 Apr 1998 17:53:34 -0400 (EDT) Received: from Tchougreeff.nifhi.ac.ru ([193.233.8.205]) by cc.nifhi.ac.ru (8.8.7/8.8.3) with SMTP id AAA03203; Sat, 25 Apr 1998 00:37:27 +0400 (MSD) Received: by Tchougreeff.nifhi.ac.ru with Microsoft Mail id <01BD6FE2.4B3505A0@Tchougreeff.nifhi.ac.ru>; Sat, 25 Apr 1998 00:37:15 +0400 Message-ID: <01BD6FE2.4B3505A0@Tchougreeff.nifhi.ac.ru> From: "Andrei L. Tchougreeff" To: Chemistry@www.ccl.net Subject: Fock meeting on Quantum and Computational Chemistry Date: Sat, 25 Apr 1998 00:36:54 +0400 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit First V.A. Fock Meeting on Quantum and Computational Chemistry Yaroslav the Wize University of Novgorod 14-19 December 1998 Novgorod the Great RUSSIA The registration form for the meeting is appended below. The form is also available from the meeting Web site: http://hcc.keldysh.ru/fock/registration.htm _________________________________________________________________ First V.A. Fock Meeting on Quantum and Computational Chemistry Yaroslav the Wize University of Novgorod 14-19 December 1998 Novgorod the Great RUSSIA REGISTRATION FORM This form and further information is available from the meeting Web site: http://hcc.keldysh.ru/fock/ Dates: Registration Forms should be returned by 1st July 1998. Personal details: Title: __Prof. __Dr. __Mr.__Mrs.__Ms.__Miss (tick preferred salutation) Family/Last Name_____________________________________________________ First Name___________________________________________________________ Middle Name__________________________________________________________ Affiliation__________________________________________________________ Address: Street_______________________________________________________________ _____________________________________________________________________ City_________________________________________________________________ Zip_________________________ Country______________________________________________________________ Phone_____________________________________ Fax_______________________________________ Email___________________________________________________ Tentative title of your contribution: _____________________________________________________________________ _____________________________________________________________________ _____________________________________________________________________ _____________________________________________________________________ Do you wish your abstract to be considered for a plenary lecture ____ an oral presentation ____ a poster contribution____ ___________________________________________________________________________ Please return the completed registration form to: Dr. A.L. Tchougreeff/ V.A. Fock Meeting Mendeleev University of Chem. Tech. Higher Chemistry College of RAS Miusskaya pl., 9 Moscow, 125190 RUSSIA Further Information: Further information may be obtained from the meeting Web site: (http://hcc.keldysh.ru/fock/) or by writing to Dr. A.L. Tchougreeff at the above address. Other contact points are: Tel: +7 095 137 8709 Fax: +7 095 135 8860 email: fock@hcc.keldysh.ru ============================================================================= First V.A. Fock Meeting on Quantum and Computational Chemistry Yaroslav the Wize University of Novgorod 14-19 December 1998 Novgorod the Great RUSSIA Preliminary Information Dear colleagues! We are very pleased to invite you to join us in celebrating the 100-th anniversary of V.A. Fock - one of the founders of Quantum Chemistry by having a Meeting on Quantum and Computational Chemistry, which will be held on 14-19 December 1998 in the Yaroslav the Wise University in Novgorod the Great - Russia. The scientific specialization of the Meeting: The application of modern concepts and computational methods of quantum chemistry to studies of chemical, physical and biological problems. Organizing Commettee: O.M. Nefedov (HCC RAS - chairman); A.L. Buchachenko (ICP RAS); V.I. Minkin (IPOC RSU); V.V. Tartakovsky (IOC RAS); A.A. Berlin (ICP RAS); L.A. Gribov (GeoCI RAS); A.A. Ovchinnikov (IBCP RAS); R.A. Evarestov (SPbSU); A.A. Bagatur'ants (ICP RAS); A.L. Gavrilov (NovSU); P.N. Dyachkov (IGNC RAS); D.V. Korolkov (SPbSU); B.I. Seleznev (NovSU); I.N. Senchenya (IOC RAS); V.I. Faustov (IOC RAS); D.A.Phillippov (NovSU); A.L. Tchougreeff (HCC RAS). Advisory Commettee: N.D. Sokolov (ICP RAS - chairman); M.V. Bazilevsky (NIFHI); G.M. Zhidomirov (IC SB RAS - vice chairman); A.A. Levin (IGNC RAS - vice chairman); R.M. Minyaev (IPOC RSU); I.A. Misurkin (NIFHI); Yu.E. Nikitin (NovSU); I.V. Stankevich (INEOS RAS); N.F. Stepanov (MSU); N.D. Chuvylkin (IOC RAS); V.I. Pupyshev (MSU); A.L. Tchougreeff (HCC RAS). The program of the Meeting includes invited lectures, oral presentations, poster session, subject discussions, round tables and software demonstrations. Some lectures will be delivered by leading experimentalists. Invited Speakers: V.I. Minkin; L.A. Gribov; A.A. Ovchinnikov; I.V. Abarenkov; M.V. Bazilevsky; Yu.N. Demkov; G.M. Zhidomirov; A.A. Levin; I.A. Misurkin; M.Ya. Ovchinnikova; O.M. Sarkisov; N.D. Sokolov; I.V. Stankevich; N.F. Stepanov; S.F. Timashev; A.V. Tulub; S.Ya. Umansky; V.I. Pupyshev. The list is open and the final program will be settled after receiving and analyzing the replies from the participants. A number of additional speakers will be selected to present plenary lectures and shorter oral presentations on the basis of submitted abstracts. The arrival and the registration of the participants will be on 13 December 1998. *Accomodation. Hotel room of about USD 120 per day. *Registration fee for academic participants: USD 200 paid upon arrival. Participants from industry will be asked to pay a registration fee of USD 500 or better to have their companies make a more substantial contribution to the school with appropriate recognition in the program, publications, and WWW site. (The participants from Russia and the CIS are welcome to check the russian version of this announcement on the meeting Web site: http://hcc.keldysh.ru/fock/fock_meeting.htm for amended information for the items marked with the asterisk *) The opening of the Meeting and all its sessions will take place in the Yaroslav the Wise University of Novgorod the Great. The address: B. Sankt-Peterburgskaya, 41. Working languages of the Meeting are English and Russian. The requests for participation in the Meeting (also as a lecturer) must be transmitted by filling out the electronic form. Analogous form enclosed to the present message can be send to the Organizing Committee via E-mail. All the recipients of this message are kindly asked to pass it to everybody, who to their opinion might be interested in this meeting. All information concerning the Meeting is located at the URL: http://hcc.keldysh.ru/fock/. Address: 125190 , Moscow, Miusskaya pl., 9. Mendeleev University, Higher Chemistry College of RAS. To: Dr. A.L. Tchougreeff. Tel:. +7-(095)-137-8709 Fax: +7-(095)-135-8860 E-mail: fock@hcc.keldysh.ru From kwonohy@mail.auburn.edu Sun Apr 26 16:27:09 1998 Received: from mallard.duc.auburn.edu for kwonohy@mail.auburn.edu by www.ccl.net (8.8.3/950822.1) id PAA22014; Sun, 26 Apr 1998 15:34:28 -0400 (EDT) Received: from localhost by mallard.duc.auburn.edu (SMI-8.6/SMI-SVR4) id OAA12388; Sun, 26 Apr 1998 14:34:27 -0500 Date: Sun, 26 Apr 1998 14:34:27 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard2 To: chemistry@www.ccl.net Subject: band gap calculation for open shell system Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL's; I 'd like to ask you how to calculate badn gap and excitation energies of open shell system. If anybody has some experiences about this matter using both ab initio and semiempirical methods would you please give some advices to me? I am looking forward to hearing from you soon. Yours Ohyun Kwon Department of Chemistry Auburn University Auburn AL 36849 USA email) kwonohy@mail.auburn.edu