From chpajt@bath.ac.uk Wed Jul 17 04:14:35 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id DAA14159; Wed, 17 Jul 1996 03:55:57 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 17 Jul 1996 08:54:03 +0100 Date: Wed, 17 Jul 1996 08:53:58 +0100 (BST) From: A J Turner To: CHEMISTRY@www.ccl.net Subject: G77/charmm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Does anyone A: know where to get hold of G77 (gnu f77) B: Have any experiance at building charmm from G77 (it seems to have a compiler flag of it). Thanks in advance Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From chpajt@bath.ac.uk Wed Jul 17 04:28:11 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id DAA14170; Wed, 17 Jul 1996 03:56:41 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Wed, 17 Jul 1996 08:56:33 +0100 Date: Wed, 17 Jul 1996 08:56:27 +0100 (BST) From: A J Turner To: CHEMISTRY@www.ccl.net Subject: M: FORCE and EF Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I noticed a request for why EF and FORCE are incompatable in MOPAC. Sorry if this has already been answered - They are incompatable as FORCE automatically invokes BFGS to get the gradient down to an acceptable level (even if it is already OK - it still thinks that it will use BFGS). The only simple answer is the use an EF .arc file to fire up a FORCE job. Cheers Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From rochus@felix.anorg.chemie.tu-muenchen.de Wed Jul 17 05:14:35 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.7.5/950822.1) id FAA14517; Wed, 17 Jul 1996 05:05:59 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id LAA13723; Wed, 17 Jul 1996 11:05:53 +0200 From: "Rochus Schmid" Message-Id: <9607171105.ZM13721@felix> Date: Wed, 17 Jul 1996 11:05:52 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: performance of PPro Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, I know that this issue appears quite often on this list. I checked a number of webpages concerning benchmarks but couldn't find the infos. Please forgive me. We want to buy a new workstation for running e.g. Gaussian or related QM-packages. Because of beeing confident with SGI INDY's we checked them first. However, we found that the Pentium Pro 200 MHz has HIGHER SPECfp95 values than the R5000 150 MHz and is MUCH cheaper. But I guess that SPECfp95 is not the whole story. Does anyone of you have experience about the performance in "real applications" of PPro Systems running LINUX (e.g. in comparison with R5000 SC 150MHz INDY running IRIX). Since I can buy two PPro for one INDY this is a real problem for me. Thank you very much in advance. I will summarize. Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 2891 3140 Lehrstuhl f. Anorganische Chemie 1 Fax. ++49 89 2891 3088 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From chrirena@techunix.technion.ac.il Wed Jul 17 07:14:43 1996 Received: from techunix.technion.ac.il for chrirena@techunix.technion.ac.il by www.ccl.net (8.7.5/950822.1) id GAA14745; Wed, 17 Jul 1996 06:15:40 -0400 (EDT) Received: from localhost (chrirena@localhost) by techunix.technion.ac.il (8.7.5/8.6.10) with SMTP id NAA29099 for ; Wed, 17 Jul 1996 13:14:35 +0300 (IDT) Date: Wed, 17 Jul 1996 13:14:33 +0300 (IDT) From: Irena Efremenko To: CHEMISTRY@www.ccl.net Subject: Parametrization for highly charged clusters? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I am trying to do simulations of clusters on the strongly biased surface (about 100-200 V) by ASED MO calculations (total energy equal sum of Extended Huckel attractive and pair-wize atom-atom repulsive energies). In the framework of this method there are 3 connected parameters depending of bias: charge of cluster, ionization potentials and Slater orbital exponents. So, my questions are: 1) Is anybody aware of such parameters dependence of bias and to one another? 2) How can I estimate the cluster stability? Is it possible to get bounded surface cluster with charge +6 or -6 per a few atoms? 3) Any references to the experimental or other calculation data which can help to do a reasonable model and some not very expansive ways to parametrize it. Thank you in advance, Of course I'll summarize the responses if there is an interest. Irena ------------------------------------------------------------------------------- Irena Efremenko, PhD Department of Chemistry Technion, Israel Institute of Technology chrirena@technion.techunix.ac.il ------------------------------------------------------------------------------- From wieland@btm2d1.mat.uni-bayreuth.de Wed Jul 17 08:14:36 1996 Received: from btm2d1.mat.uni-bayreuth.de for wieland@btm2d1.mat.uni-bayreuth.de by www.ccl.net (8.7.5/950822.1) id HAA15239; Wed, 17 Jul 1996 07:33:40 -0400 (EDT) From: Received: by btm2d1.mat.uni-bayreuth.de (IBM OS/2 SENDMAIL VERSION 1.3.14/2.12um) id AB0177; Wed, 17 Jul 96 13:33:46 +0200 Message-Id: <9607171133.AB0177@btm2d1.mat.uni-bayreuth.de> Mime-Version: 1.0 Date: Wed, 17 Jul 96 13:25:32 +0200 To: chemistry@www.ccl.net, thomas_g@btm2xi.mat.uni-bayreuth.de Subject: Retention indices in GC X-Mailer: Ultimedia Mail/2 Lite, IBM T. J. Watson Research Center Content-Id: <158_116_1_837624333> Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Dear Colleagues, a co-worker in our institute is looking for a method to calculate retention indices of compounds for use in gas chromatography. All we have is a paper by Peng et. al. (J. Chromat., 436 (1988), 137) where a rather obscure methods is described. If anybody knows about a more modern and more systematic approach in literature, we would be glad to hear about it. Hints to programs for such calculations would be highly appreciated, too. I will summarize to the net if there is enough interest. Best regards, Thomas Wieland From owner-chemistry@ccl.net Wed Jul 17 09:14:36 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id IAA15489; Wed, 17 Jul 1996 08:52:49 -0400 (EDT) Received: from hrz-sun1 for gdanitz@hrz.uni-kassel.de by bedrock.ccl.net (8.7.5/950822.1) id IAA18717; Wed, 17 Jul 1996 08:52:45 -0400 (EDT) Received: from hrz-serv1.hrz.uni-kassel.de by hrz-sun1 (SMI-8.6/SMI-4.1) id OAA07899; Wed, 17 Jul 1996 14:52:29 +0200 Received: by hrz-serv1.hrz.uni-kassel.de (AIX 3.2/UCB 5.64/HRZ-GhK/HRZ-SERV1/pm) id AA30680; Wed, 17 Jul 1996 14:52:30 +0200 From: gdanitz@hrz.uni-kassel.de (Robert Gdanitz) Message-Id: <9607171252.AA30680@hrz-serv1.hrz.uni-kassel.de> Subject: Full-CI calculation of Be wanted! To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 17 Jul 1996 14:52:30 +0200 (MES) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Colleagues, I would appreciate it, if anybody could inform me about a recent full-CI calcu- lation on the ground state of Beryllium atom with all 4 electrons correlated, preferably in a rather large gaussian basis set. This information would considerably help me to calibrate my method. Thank you in advance! Robert Gdanitz -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4556 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From tp@elptrs7.rug.ac.be Wed Jul 17 10:14:37 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id JAA15636; Wed, 17 Jul 1996 09:27:08 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA18742; Wed, 17 Jul 1996 15:28:33 +0200 Date: Wed, 17 Jul 1996 15:28:33 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Help!: IRC by mopac Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-1648267236-2078917053-837506593=:20692" Content-Id: This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. ---1648267236-2078917053-837506593=:20692 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-ID: Dear all, ************************************************************* I'm sending this message one more time, since my previous e-mail was not responded in more than 1 day. Please execuse me if you receive this message twice. ************************************************************* I'm searching the structure of the transition state with mopac for the reaction type, olefin + carbenium ion ---> (TS?) ---> carbenium ion (1) My previous try for the reaction, H H H H H H | \ / | | | H-C(+) + C=C ---->(TS?)----> H-C-C-C(+) | / \ | | | H H H H H H gas-phase gas-phase methyl ethylene primary propyl carbenium ion carbenium ion has been found that there is no transition state, thanks to great help from many CCLers, since the gas-phase methyl carbenium ion is too unstable. Actually I'm dealing with more than 100 reactions which have the reaction type written in (1). Therefore, I tried with other reaction, which contains more stable species, i.e., H | H H H H-C-H HCH H H H H | H \ / H | | | | HC-C-CH + C=C ---->(TS?)----> HC-C--C-C-C-H H + H / \ H | | + | H H H H H secondary propyl propene secondary 2-M carbenium pentyle carbenium Searching the TS in this reaction, I followed the suggestion by many CCLers, i.e., try to get the TS structure by the following steps instead of using SADDLE calculation: 1. Try the reacion path calculation in mopac and save the structure that contains the highest energy level. 2. Refine the structure at highest energy level with key word, NLLSQ, or SIGMA, or TS. 3. FORCE calculation with the refined structure to check if there is one and only one negative frequecy value. 4. Do IRC(=1 and -1) calculation to check if the refined TS gives the reactants and product. My result is that until step 3, everything seems OK. Refinning the TS by NLLSQ/SIGMA/TS gives no significant change of the TS that obtained from step 1, probably because I used the key word PRECISE in step 1. The FORCE calculation showed that the refined structure contains only one frequency values. My problem is in the last step. When I do the IRC calculation and try to look at the result structure with "molden" software, it gives exactly same as the structure of TS I input. I wonder if (i) my TS is not correct, or (ii) the IRC calculation doesn't give the molecular structure result from the calculation so that molden only edit the structure I input. In the latter case, however, I don't know how to edit the molecluar structure generated by IRC calculation. Could anyone PLEASE help me how to confirm my TS structure by IRC? I enclosed the input/result file at the end of this message. Thank you very much in advance. Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Data Files for the 4 steps. Please note that the result file of step 1 is the input file for step 2... etc. ---------------------------------------------------------------- Step 1 input file: CHARGE=1 PRECISE GRAPH DENSITY r3_s-o3.dat C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.437805 1 0.000000 0 0.000000 0 1 0 0 C 4.501968 -1 96.018692 1 0.000000 0 1 2 0 C 1.331116 1 87.080215 1 -155.227356 1 3 1 2 C 1.476334 1 124.262665 1 -135.173477 1 4 3 1 C 1.437424 1 123.306213 1 133.821869 1 1 2 3 H 1.135651 1 110.106583 1 123.092896 1 2 1 6 H 1.120895 1 114.528610 1 0.000000 1 2 1 6 H 1.135742 1 110.066360 1 -123.042191 1 2 1 6 H 1.115219 1 118.018661 1 -56.365555 1 1 2 7 H 1.097427 1 122.281586 1 -179.999634 1 3 4 5 H 1.097809 1 122.792145 1 0.000000 1 3 4 5 H 1.103470 1 120.865265 1 0.000000 1 4 3 11 H 1.118958 1 110.075104 1 -120.477097 1 5 4 3 H 1.119080 1 110.076859 1 120.510315 1 5 4 3 H 1.117584 1 111.867340 1 0.000000 1 5 4 3 H 1.121948 1 113.719040 1 -179.999634 1 6 1 2 H 1.134903 1 110.648621 1 57.360474 1 6 1 2 H 1.134933 1 110.636383 1 -57.367462 1 6 1 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 4.0 3.5 3.0 2.8 2.6 2.5 2.4 2.3 2.2 2.1 2.0 1.9 1.8 1.7 1.6 1.55 ---------------------------------------------------------------- Step 2 input file(for NLLSQ): NLLSQ CHARGE=1 PRECISE DENSITY GRAPH Optimizing ts C .000000 0 .000000 0 .000000 0 0 0 0 C 1.493971 1 .000000 0 .000000 0 1 0 0 C 2.400000 1 99.829562 1 .000000 0 1 2 0 C 1.366739 1 107.774987 1 -156.603212 1 3 1 2 C 1.495494 1 127.295132 1 -95.474920 1 4 3 1 C 1.493103 1 122.565420 1 111.465448 1 1 2 3 H 1.108922 1 112.541937 1 169.169618 1 2 1 6 H 1.109391 1 113.333661 1 45.130877 1 2 1 6 H 1.118316 1 107.399773 1 -73.220364 1 2 1 6 H 1.098555 1 116.705711 1 -32.527608 1 1 2 7 H 1.092716 1 119.490590 1 165.857707 1 3 4 5 H 1.091757 1 122.354434 1 9.374023 1 3 4 5 H 1.098702 1 118.584661 1 -13.736600 1 4 3 11 H 1.111796 1 109.120250 1 -115.208112 1 5 4 3 H 1.110446 1 110.429073 1 126.570168 1 5 4 3 H 1.107787 1 113.319142 1 4.958871 1 5 4 3 H 1.108134 1 112.416348 1 -172.721816 1 6 1 2 H 1.118042 1 107.755456 1 69.492728 1 6 1 2 H 1.109678 1 113.288218 1 -48.800221 1 6 1 2 ---------------------------------------------------------------- Step 3 input file (for NLLSQ): FORCE CHARGE=1 DENSITY GRAPH ISOTOPE TS checking by FORCE calculation C .000000 0 .000000 0 .000000 0 0 0 0 C 1.494700 1 .000000 0 .000000 0 1 0 0 C 1.493679 1 122.365784 1 .000000 0 2 1 0 C 2.380560 1 102.504395 1 110.467232 1 2 3 1 C 1.368080 1 107.971291 1 74.388344 1 4 2 3 C 1.495277 1 127.264130 1 -95.821228 1 5 4 2 H 1.108898 1 112.496826 1 169.901352 1 1 2 3 H 1.109529 1 113.296120 1 46.004711 1 1 2 3 H 1.117890 1 107.496994 1 -72.487534 1 1 2 3 H 1.098734 1 86.146576 1 -42.602459 1 2 4 5 H 1.092931 1 119.365471 1 165.091675 1 4 5 6 H 1.092000 1 122.211273 1 9.421019 1 4 5 6 H 1.098602 1 118.611084 1 84.593826 1 5 4 2 H 1.111888 1 109.074448 1 -114.666496 1 6 5 4 H 1.110686 1 110.417656 1 127.198174 1 6 5 4 H 1.107639 1 113.346970 1 5.549870 1 6 5 4 H 1.108230 1 112.441048 1 -172.787689 1 3 2 1 H 1.117836 1 107.759140 1 69.464531 1 3 2 1 H 1.109580 1 113.282127 1 -48.948452 1 3 2 1 ----------------------------------------------------------------- Step 4 input file (for NLLSQ and for backward reaction, i.e, IRC=-1) This step is restarted immediately after the step 3. IRC=-1 RESTART CHARGE=1 DENSITY GRAPH ISOTOPE TS checking by IRC calculation C .000000 0 .000000 0 .000000 0 0 0 0 C 1.494700 1 .000000 0 .000000 0 1 0 0 C 1.493679 1 122.365784 1 .000000 0 2 1 0 C 2.380560 1 102.504395 1 110.467232 1 2 3 1 C 1.368080 1 107.971291 1 74.388344 1 4 2 3 C 1.495277 1 127.264130 1 -95.821228 1 5 4 2 H 1.108898 1 112.496826 1 169.901352 1 1 2 3 H 1.109529 1 113.296120 1 46.004711 1 1 2 3 H 1.117890 1 107.496994 1 -72.487534 1 1 2 3 H 1.098734 1 86.146576 1 -42.602459 1 2 4 5 H 1.092931 1 119.365471 1 165.091675 1 4 5 6 H 1.092000 1 122.211273 1 9.421019 1 4 5 6 H 1.098602 1 118.611084 1 84.593826 1 5 4 2 H 1.111888 1 109.074448 1 -114.666496 1 6 5 4 H 1.110686 1 110.417656 1 127.198174 1 6 5 4 H 1.107639 1 113.346970 1 5.549870 1 6 5 4 H 1.108230 1 112.441048 1 -172.787689 1 3 2 1 H 1.117836 1 107.759140 1 69.464531 1 3 2 1 H 1.109580 1 113.282127 1 -48.948452 1 3 2 1 ------------------------------------------------------------------ ---1648267236-2078917053-837506593=:20692-- From medven@olimp.irb.hr Wed Jul 17 11:14:38 1996 Received: from alef.in.irb.hr for medven@olimp.irb.hr by www.ccl.net (8.7.5/950822.1) id KAA16041; Wed, 17 Jul 1996 10:41:34 -0400 (EDT) From: Received: from olimp.irb.hr (olimp.irb.hr [161.53.128.17]) by alef.in.irb.hr (8.7.5/8.7.3) with SMTP id QAA12421 for ; Wed, 17 Jul 1996 16:41:29 +0200 (MET DST) Received: by olimp.irb.hr (MX V4.1 VAX) id 3; Wed, 17 Jul 1996 16:41:25 MET-DST Date: Wed, 17 Jul 1996 16:41:24 MET-DST To: CHEMISTRY@www.ccl.net CC: medven@olimp.irb.hr Message-ID: <009A5787.41D6B2AC.3@olimp.irb.hr> Subject: summary on QM calculations on hydrogen bonds A week ago, I posted a question regarding QM calculations on hydrogen bonded structures comprising nucleic acic bases and other nitrogen containing aromatics. Here is a short summary of responses. Thanx to all who responded. -------------------- From Vladislav VASILYEV Some nitrogen containing aromatics (semiempirical and comparison with ab initio) you can find in: V.V. Vasilyev, A.A. Bliznyuk, and A.A. Voityuk, A Combined Quantum Chemical/Molecular Mechanical Study of Hydrogen-Bonded Systems.// Int.J.Quantum.Chem., 44(1992), 897-930. -------------------- From Irene Newhouse There are lots of references; some work was done by Jerzy Leszczynski a few years back. I think it came out in one of the ACS [American Chemical Society] publications, which you may have access to. It should give references you can then go hunt down. -------------------- From Bill Ross Much ab initio work on nucleic acids has been done by J. Sponer, P. Hobza, J. Florian and their collaborators, e.g. Bifurcated H Bonds in DNA Xtl Structs. An ab Initio Quantum Chem Study Sponer & Hobza JACS 116, 709-714 (1994) Ab init .. G-C base pair conformers in gas phase & polar solvents Florian, Leszczynski, Scheiner, Molec. Phys. 84:3, 469-480 (1995) -------------------- From Ryszard Czerminski 5. R. Czermi\o"n\'"ski, K. Kuczera, H. Rostkowska, M. Nowak and K. Szczepaniak "Autoassociates and Tautomerism of 2-oxo-5-halogeno-pyrimidines : Theoretical and Experimental Investigations" J. Mol. Struct. 140, 235 (1986) 6. R. Czermi\o"n\'"ski "Intermolecular Interactions : Reliability of Results Obtained for Small Hydrogen Bonded Dimers by Claveries Method" Int. J. Quant. Chem. 31, 649 (1987) 7. R. Czermi\o"n\'"ski "Reparametrization of Claverie's Method for Intermolecular Energy Calculation" J. Mol. Struct. 170, 245 (1988) 9. W.B. Person, K. Szczepaniak, M. Szczesniak, J.S. Kwiatkowski, L. Hernandez and R. Czermi\o"n\'"ski "Tautomerism of Nucleic Acid Bases and the Effect of Molecular Interactions on Tautomeric Equilibria" J. Mol. Struct. 194, 239 (1989) 10. R. Czermi\o"n\'"ski, J.S. Kwiatkowski, W.B. Person and K. Szczepaniak - "Quantum-Mechanical Studies of the Structures of Cytosine Dimers and Guanine-Cytosine Pairs" J. Mol. Struct. 198, 297 (1989) 15. R. Czermi\o"n\'"ski, K. Szczepaniak, W.B. Person, J.S. Kwiatkowski "Intermolecular Interactions and Tautomerism of Nucleic Acid Bases and their Analogues" J. Mol. Struct. 237, 151 (1990) ----------------------- Enclosed is my list of other references: 1) Z. Dega-Szafran, M. Gdaniec, M. Grundwald-Wyspianska, Z. Kosturkiewicz, J Koput, P. Krzyzanowski, M. Szafran (on X-ray, FT-IR and PM3 studies of H-bonded complexes of some pyridines), J. Mol. Struct. 270 (1992) 99. 2) S.G. Stepanian, G.G. Sheina, E.D. Radchenko (MNDO/M study of pyrimidine bases), Yu.P. Blagoi, J. Mol. Struct. 270 (1992) 459. 3) A. Destexhe, J. Smets, L. Adamowicz, G. Maes (ab initio studies of pyridine and pyrimidine complexes with water), J.Phys. Chem. 98 (1994) 1506. 4) J. Smets, L. Adamowicz, G. Maes (ab initio studies of 4-aminopyridine and 4-aminopyrimidine complexes with water), J.Phys. Chem. 99 (1995) 6387. Cheers, Zeljka ********************************************************************** M.Sc. Zeljka Medven Area code: 385-1 Department of Chemistry Phone: 456-1089 Rugjer Boskovic Institute Fax: 272-648 POB 1016, HR-10001 Zagreb, Croatia e-mail: medven@olimp.irb.hr ********************************************************************** From d3g359@fido.pnl.gov Wed Jul 17 13:14:39 1996 Received: from pnl.gov for d3g359@fido.pnl.gov by www.ccl.net (8.7.5/950822.1) id NAA17062; Wed, 17 Jul 1996 13:05:53 -0400 (EDT) Received: from fido.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01I76BYK4ZAO8Y9P4K@pnl.gov>; Wed, 17 Jul 1996 10:05:29 -0700 (PDT) Received: by fido.pnl.gov (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for CHEMISTRY@www.ccl.net id KAA11580; Wed, 17 Jul 1996 10:02:50 -0700 Date: Wed, 17 Jul 1996 10:02:50 -0700 From: d3g359@fido.pnl.gov (John Nicholas) Subject: SCI-PCM Model in G94 To: CHEMISTRY@www.ccl.net Message-id: <199607171702.KAA11580@fido.pnl.gov> Content-transfer-encoding: 7BIT I have been having problems getting geometries (and in some cases SCF's) to converge when using the scrf=scipcm option in G94. The higher the dielectric constant, the more problem there seems to be. Does anyone have any suggestions on how this problem might be cured? I have already started with prior hessians and the molecules are simple, so the problem seems to be the inclusion of solvent effects. Thanks in advance, John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------ From luo96@cyberramp.net Wed Jul 17 22:14:42 1996 Received: from mailhost.cyberramp.net for luo96@cyberramp.net by www.ccl.net (8.7.5/950822.1) id VAA19725; Wed, 17 Jul 1996 21:58:38 -0400 (EDT) Received: from ramp5-11.cyberramp.net (ramp5-11.cyberramp.net [206.250.0.43]) by mailhost.cyberramp.net (8.7.1/8.7.1/$Revision: 1.2 $) with SMTP id UAA11235 for ; Wed, 17 Jul 1996 20:58:36 -0500 (CDT) Date: Wed, 17 Jul 1996 20:58:36 -0500 (CDT) Message-Id: <199607180158.UAA11235@mailhost.cyberramp.net> X-Sender: luo96@cyberramp.net X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====================_837658669==_" To: chemistry@www.ccl.net From: luo96@cyberramp.net (Yu-Ran Luo) Subject: Which company would consider a novel project X-Attachments: C:\E-MAIL\BDES1.607; --=====================_837658669==_ Content-Type: text/plain; charset="us-ascii" --=====================_837658669==_ Content-Type: application/mac-binhex40; name="BDES1.607" Content-Disposition: attachment; filename="BDES1.607" (This file must be converted with BinHex 4.0) :#8*%49-a,MB`0`"849K8G(4iG!!!!!!,E3!!!!#%T%KT,#"1CA4PFR-X$3dJ)#! 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