From CHENS@MSUVX1.MEMST.EDU Sat Oct 2 17:38:51 1993 Date: Sat, 02 Oct 1993 23:38:51 -0600 (CST) From: CHENS@memstvx1.memst.edu Subject: Freeze internal coordinates in HONDO? To: chemistry@ccl.net Message-Id: <01H3NL6TY6FQAM3K5E@MSUVX1.MEMST.EDU> Dear Netters, Does anyone know whether it is an available feature in the HONDO 8.4 program to freeze internal coordinates? Opinions will be appreciated. Shihyen From schinke@biochemtech.uni-halle.d400.de Sun Oct 3 10:28:24 1993 Date: Sun, 3 Oct 1993 09:28:24 +0100 From: schinke@biochemtech.uni-halle.d400.de Message-Id: <931003092824*/S=schinke/OU=biochemtech/PRMD=UNI-HALLE/ADMD=D400/C=DE/@MHS> To: chemistry@ccl.net Subject: Substrat activity in organic solvents Hi Netters, I know, that this is not a "theoretical" question, but I will try, if I can find an answer: Is there any database (paper or computer software) available about "enzyme substrates activity in organic solvents". I've heart about a database with the following in- and output: INPUT: substrat information (sum formula, structure) OUTPUT: activity in the selected organic solvent Does anybody know something about such a database? Thanks. With best regards, H. Schinke =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= =-= Heiko Schinke =-= =-= Martin-Luther-University, Dept. of Biochemistry/Biotechnology =-= =-= P. O. Box 8, D-06099 Halle/Saale, Germany =-= =-= =-= =-= Phone: ++49/345/617242 FAX: ++49/345/647161 =-= =-= =-= =-= E-Mail: schinke@biochemtech.uni-halle.d400.de =-= =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From ole.swang@kjemi.uio.no Sun Oct 3 13:57:34 1993 Date: Sun, 3 Oct 1993 12:57:34 +0100 From: ole.swang@kjemi.uio.no Message-Id: <9310031157.AAkelvin16241@kelvin.uio.no> To: chemistry@ccl.net Subject: DFT and breaking bonds. Hello everybody, A well-known breakdown of the Hartree-Fock (HF) method is in the description of some systems with nearly degenerate states, for instance transition states of many chemical reactions. A multiconfigurational treatment is often necessary for a qualitatively correct description of such systems. How well do density functional-based methods describe such systems? The Kohn-Sham scheme is based on something that from a purely mathematical point of view looks very much like a single Slater determinant, but rumour has it that experimental transition state energies can often be reproduced anyway, even in cases where restricted HF can't even give a qualitatively correct wavefunction. What I am looking for are examples of cases where HF (or single-reference MP2 or CISD) fails, while DFT methods give qualitatively good results. Examples where DFT fails are even more interesting. Literature references and general points of view are both welcome. If the response and interest indicates it, I will summarize. Thanks in advance, Ole Swang. From ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Sun Oct 3 14:59:41 1993 Date: Sun, 03 Oct 1993 14:59:41 +0000 (O) From: ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: Looking into GAMESS output ....... To: chemistry@ccl.net Message-Id: <01H3OH4N3JO20003EI@EGFRCUVX.BITNET> Hi netters I am a GAMESS user , i use it on a vax/vms machine . I'd like to find a way to look into the output file _while_ the job is still running . The problem is that the output file has a size=0 untill the end of the job , so you cannot TYPE it or BACKUP/IGNORE= it . Thanks for any help . Ashraf From JKONG@ac.dal.ca Sun Oct 3 13:25:32 1993 Date: Sun, 03 Oct 1993 16:25:32 -0300 From: JKONG@ac.dal.ca Subject: Re: DFT and breaking bonds. To: chemistry@ccl.net Message-Id: <01H3OKKOQX82000IMT@AC.DAL.CA> You raised an interesting question and I look forward to seeing you your summary. But I just read a little bit about DFT and my impression of DFT is different from what you stated below: >The Kohn-Sham scheme is based on something that from a purely >mathematical point of view looks very much like a single Slater determinant, The orbitals in Kohn-Sham scheme cannot be interepreted as those in HF method. They are the convenient form for calculating density. The critical difference is that DFT made approximation for everything - kinetic energy, exchange energy and correlation energy - from density. So although the density is calculated like a single determinant in the mathematical form, the energy obtained from the density will be different from that by HF method and the density itself is different too. Under such circumstance, anything could happen. For example, its energy is not the upper-bound of true energy! I invite any opinion to correct my impression. Jing From fredvc@esvax.dnet.dupont.com Sun Oct 3 17:46:12 1993 Date: Sun, 3 Oct 93 21:46:12 -0400 Message-Id: <9310040146.AA00130@esds01.es.dupont.com> From: fredvc@esvax.dnet.dupont.com To: chem@ccl.net Subject: "POKING" OUTPUT FILES ON VAX/VMS ASHRAF ALHIN(?) WRITES: >>I am a GAMESS user , i use it on a vax/vms machine . >> >>I'd like to find a way to look into the output file _while_ the job is still >>running . The problem is that the output file has a size=0 untill the end >>of the job , so you cannot TYPE it or BACKUP/IGNORE= it . I used to do this for the old GAMESS using the editor SOS. After VMS v4.0, our site only supported a subset of the SOS functionality. What went away was the ability to look a the contents of a open file!! What i believe we were able to do was to look at what was in the ALLOCATED space. I could be recall- ing imprecisely however. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 or 529-2076 Central Research & Development Dept. || The DuPont Company || FAX: (302) 695-9658 P. O. Box 80320 || Wilmington DE 19880-0320 || Internet: fredvc@esvax.dnet.dupont.com -------------------------------------------------------------------------------- Opinions expressed in this electronic message should ***> NOT <*** be taken to represent the official position(s) of the DuPont Company. *****> ANY OPINIONS EXPRESSED ARE THE PERSONAL VIEWS OF THE AUTHOR ONLY. <***** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++