From teomgs@theochem.uni-stuttgart.de Wed Oct 8 05:29:17 1997 Received: from artemis.rus.uni-stuttgart.de for teomgs@theochem.uni-stuttgart.de by www.ccl.net (8.8.3/950822.1) id FAA02489; Wed, 8 Oct 1997 05:06:15 -0400 (EDT) Received: from indy6.theochem.uni-stuttgart.de (indy6.theochem.uni-stuttgart.de [129.69.55.36]) by artemis.rus.uni-stuttgart.de (8.8.7/8.8.7) with SMTP id LAA19628 for ; Wed, 8 Oct 1997 11:06:12 +0200 (MET DST) Received: by indy6.theochem.uni-stuttgart.de (950413.SGI.8.6.12/930416.SGI/BelWue-2.1) id LAA28992; Wed, 8 Oct 1997 11:06:02 +0200 From: "Dr. Martin Schuetz" Message-Id: <9710081106.ZM28990@indy6> Date: Wed, 8 Oct 1997 11:06:01 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net, teomgs@artemis.rus.uni-stuttgart.de Subject: (Fwd) CCL:DFT and H2O Dimer Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii >Hi CCL'ers, >I am not d'accord with Rudolf Herrmann's statement, that DFT is >not suitable for the water dimer, because "DFT methods are not meant >to treat long range interactions such as van der Waals forces". The >electrostatic part of the intermolecular interaction ist really the >most long range part and is treated the same way in DFT as in >conventional ab initio methods. What is really missing is Dispersion, >which is important for the interaction of non-polar molecules like >hydrocarbons and esp. for aromatic systems. Therefore the interactions >in the water dimer, which are dominated by the electrostatic and >polarization part of the interaction (i.e. H-bonds), are very well >described by DFT methods, like BP, BLYP, B3LYP, etc. (not LDA !, but >LDA is not DFT). On the other hand, the benzene dimer ( and of >course all noble gas dimers ) is only poorly described by DFT methods. >Best (!!!!) references : DFT would lead primarily to an improvement over SCF due to introduction of intramolecular correlation, which modifies the multipole moments of the individual water monomers. These are "local" correlation effects and hence treated well by DFT. However this portion of the interaction energy is repulsive (0.3-0.4 kcal/mol according to SAPT) and therefore the DFT interaction energy should be lower than the SCF interaction energy, if there is no dispersion energy carried by the functionals. In the water dimer, the dispersion energy still is of the order of 25-30 % of the water dimer interaction energy, which although not dominant, certainly is a non-negligible fraction of the interaction energy. If the present functionals are not able to describe the less local dispersion forces appropriately, one should be careful with H-bonded systems as well when using DFT. In that sense I disagree with Dr. Schiffer, that the water dimer really is well described with DTF with the present standard gradient corrected functionals. A good method to describe the water dimer and larger water clusters is MP2, which is very close to CCSD(T) for these systems, since SD and disconneted Q excitations cancel the connected triples to large extends. From mkanter@cas.org Wed Oct 8 09:29:19 1997 Received: from srv01s4.cas.org for mkanter@cas.org by www.ccl.net (8.8.3/950822.1) id IAA03125; Wed, 8 Oct 1997 08:29:23 -0400 (EDT) Date: Wed, 8 Oct 1997 08:28:21 -0400 From: mkanter@cas.org (mjk51) Message-Id: <9710080828.AA6746@cas.org> Subject: Re: CCL:CCL:New Issue of NetSci In-Reply-To: of Tue, 30 Sep 1997 13:22:23 -0500 (CDT) To: "Miguel A. Mendez Rojas" Cc: Network Science , chemistry@www.ccl.net Cc: mkanter@cas.org ATTENTION: AS OF FRIDAY OCTOBER 10, 1997 MY NEW EMail ADDRESS IS mjk58@cas.org mjk58@cas.org MORTON KANTER From schiffer@h1tw0036.hoechst.com Wed Oct 8 09:59:49 1997 Received: from www.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id IAA03187; Wed, 8 Oct 1997 08:50:20 -0400 (EDT) Received: by www.hoechst.com id OAA25630; Wed, 8 Oct 1997 14:50:23 +0200 Received: from unknown(134.81.76.36) by www id sma025623; Wed Oct 8 14:50:03 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA12994; Wed, 8 Oct 1997 14:46:58 +0200 Message-ID: <343B80C1.15FB@h1tw0036.hoechst.com> Date: Wed, 08 Oct 1997 14:46:57 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Noj.Malcolm@man.ac.uk CC: Computational Chemistry List Subject: Re: CCL:DFT and H2O Dimer References: <28762.9710071105@hpf.ch.man.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Noj > just a brief comment - on this comment to an earlier statement - > i guess that one would > generally be keen to use DFT (rather than HF say) due to its inclusion > of correlation effects. As has also been discussed on the CCL recently the > 'dispersion' effects are mainly driven by correlation effects > therefore it seems to me that to say that DFT methods are 'good' for > the water dimer > problem because it gets most of the effects correct (except maybe > dispersion, which should not be the main force) > is placing too much faith in DFT - as it should really be able to deal > with dispersion as well (if it got the correlation right). Wrong ! There is no dispersion at all in all local (LDA) or semi-local (i.e. so-called gradient corrected density functionals, like B, BP, BLYP, etc.) DFT methods. See the references by Becke, Pulay, and Sprik, which were always given on the CCL. There are some people ( like e.g. Baerends, and some other physicists, publishing in Phys. Rev. Lett. ) who are trying to construct an Exchange-Correlation energy functional, which includes dispersion. But as far as I know, it is very difficult and there are no results so far, which can be used in quantum chemistry. > I guess my point is why not just use HF rather than DFT if its > inclusion of correlation is not good enough to give a reasonable > physical description of dispersion forces? E.g., because DFT methods are far better for electrostatics than HF ! > p.s. i'm sure that DFT does in practice offer improvement over HF its just that > i don't feel that Dr. Schiffer's argument explained why one should > consider it a 'good' method for these interactions. See above ! > (and i'm sure you could find the odd physicist out there who would be > able to argue that LDA IS DFT - maybe just not 'good' DFT for chemists) LDA is just one approximation for the exchange-correlation energy functional ( there is also a kinetic energy part in it ! ). I was only saying, that LDA and DFT are not synonyms. Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com From demarche@worldnet.fr Wed Oct 8 10:29:18 1997 Received: from storm.worldnet.net for demarche@worldnet.fr by www.ccl.net (8.8.3/950822.1) id JAA03580; Wed, 8 Oct 1997 09:58:23 -0400 (EDT) Received: from delmdz (p13-248.province.worldnet.fr [195.3.13.248]) by storm.worldnet.net (8.8.5/8.8.5) with ESMTP id PAA00514 for ; Wed, 8 Oct 1997 15:57:42 +0200 (MET DST) Message-Id: <199710081357.PAA00514@storm.worldnet.net> From: "cird" To: Subject: 3D structure generator Date: Wed, 8 Oct 1997 16:07:29 +0200 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1157 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi All, I am searching for a automatic 3D structure generator which accepts Smiles strings. Does anyone know of any utilities available that can do this (other than Corina or Concord). thanks Dominique Douguet From widauer@inorg.chem.ethz.ch Wed Oct 8 10:33:21 1997 Received: from elwood.ethz.ch for widauer@inorg.chem.ethz.ch by www.ccl.net (8.8.3/950822.1) id JAA03556; Wed, 8 Oct 1997 09:52:54 -0400 (EDT) Received: from rosmarin (rosmarin.ethz.ch) by elwood.ethz.ch with SMTP id AA23479 (5.65c/IDA-1.4.4 for ); Wed, 8 Oct 1997 15:52:37 +0200 Message-Id: <3.0.32.19971008155011.0090b540@elwood.ethz.ch> X-Sender: widauer@elwood.ethz.ch X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 08 Oct 1997 15:50:12 +0100 To: chemistry@www.ccl.net From: Christoph Widauer Subject: symmetry break in irc Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" hello first of all thank you very much for the answers concerning the all electron basis sets for as and sb. I will submit a collection of the answers this week. Another problem I have, concerns an irc calculation running on G94. The vibrational mode of the negative frequency does not break the Cs molecule symmetry (it is a protonation of a double bond system in which the proton aproaches in the symmetry plane). However, running the irc, the symmetry taken from the checkpoint file turns to C1-symmetry and the calculation terminates. Using nosymm only "solves" the problem at computational expense. Whenever it is obvious that the symmetry changes during a reaction it is clear that nosymm is the only solution (is it?) in order to run an irc calculation. In this particular case I would like to know if I can avoid nosymm. From schiffer@h1tw0036.hoechst.com Wed Oct 8 10:36:05 1997 Received: from www.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA03455; Wed, 8 Oct 1997 09:31:40 -0400 (EDT) Received: by www.hoechst.com id PAA26834; Wed, 8 Oct 1997 15:31:43 +0200 Received: from unknown(134.81.76.36) by www id sma026830; Wed Oct 8 15:31:39 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA13171; Wed, 8 Oct 1997 15:28:08 +0200 Message-ID: <343B8A67.3F54@h1tw0036.hoechst.com> Date: Wed, 08 Oct 1997 15:28:07 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: "Dr. Martin Schuetz" CC: Computational Chemistry List Subject: Re: CCL:(Fwd) DFT and H2O Dimer References: <9710081106.ZM28990@indy6> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Martin, > DFT. In that sense I disagree with Dr. Schiffer, that the water dimer really is > well described with DTF with the present standard gradient corrected > functionals. You call that not well described ? : ------------------------------------------------ DFT-BP Exp. ------------------------------------------------ O-O distance 2.98 A 2.98 A angle of the H-bond 174 deg 174 deg Binding energy -20 kJ/mol -22 kJ/mol Frequencies, A 3671 3622 A 1605 1600 A 3779 3714 D 3501 3548 D 1588 1618 D 3755 3698 Hb 666 520 Hb 396 320 O-O 205 243 ------------------------------------------------ The data are from the paper of Sprik, Hutter, and Parrinello. And DFT-BP is an order of magnitude faster than MP2. That is not to say, that MP2 doesn't make a very good job. Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com From yar@polymer.chem.msu.su Wed Oct 8 12:29:21 1997 Received: from mch.chem.msu.su for yar@polymer.chem.msu.su by www.ccl.net (8.8.3/950822.1) id MAA05069; Wed, 8 Oct 1997 12:07:01 -0400 (EDT) Received: from localhost (uupoly@localhost) by mch.chem.msu.su (8.6.5/8.6.9) with UUCP id TAA07040 for chemistry@www.ccl.net; Wed, 8 Oct 1997 19:58:28 +0400 Received: (from yar@localhost) by polymer.chem.msu.su (8.6.12/8.6.9) id RAA02018; Wed, 8 Oct 1997 17:54:52 GMT Date: Wed, 8 Oct 1997 17:54:51 +0000 (GMT) From: Eugene Leitl To: Computational Chemistry List Subject: AMD K6 bugs numerics? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I've just built a K6/200 Linux box for visualization and some basic MD purposes. (I am aware of its discrepancy between its integer and float performance -- a PPro machine would have exploded our budget's limits, however.) Unfortunately, my version of the chip (B9714) is almost certainly buggy (only CPU IDs up B9730, and the C steppings are purported to be okay). Though there is a wealth of information on that bug on the web and usenet newsgroups I am handicapped by having only email access. - does the bug have any serious impact, particularly on MD runs? - on a more general note, any (positive, negative) experiences with the AMD K6 for numerical purposes? - I took 64 MBytes SDRAM instead of EDO. Was this a smart move? Thanks a lot, Regards, Eugene Leitl From jsb2@camsoft.com Wed Oct 8 14:29:24 1997 Received: from camsoft.com for jsb2@camsoft.com by www.ccl.net (8.8.3/950822.1) id NAA05888; Wed, 8 Oct 1997 13:40:17 -0400 (EDT) From: Date: Wed, 8 Oct 97 13:40:05 EDT Received: by camsoft.com (4.1/3.1.090690-CambridgeSoft Corp.) id AA20550; Wed, 8 Oct 97 13:40:05 EDT Message-Id: <9710081740.AA20550@camsoft.com> To: CHEMISTRY@www.ccl.net Subject: Re: CCL:3D structure generator >I am searching for a automatic 3D structure generator which accepts >Smiles strings. Does anyone know of any utilities available that can do >this (other than Corina or Concord). ChemOffice for Windows will do this. It's not set up to do it out of the box, but requires only takes a few lines of Visual Basic. Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From godbout@chad.scs.uiuc.edu Wed Oct 8 14:34:41 1997 Received: from chad.scs.uiuc.edu for godbout@chad.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id NAA05971; Wed, 8 Oct 1997 13:53:21 -0400 (EDT) Received: from localhost (godbout@localhost) by chad.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id MAA11568; Wed, 8 Oct 1997 12:18:14 -0500 (CDT) Date: Wed, 8 Oct 1997 12:18:13 -0500 (CDT) From: Nathalie Godbout To: chemistry@www.ccl.net cc: godbout@chad.scs.uiuc.edu Subject: CCL: newzmat error message Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I have a problem with the newzmat Gaussian utility. I have a pdb file that I want to convert into an xyz format. The pdb file was created with Cerius. My command line is: newzmat -ipdb -oxyz filename. I then get an error message which I often get: Unrecognizetomic symbol: 0H6 Error termid anation via Lnk1e. Segmentation fault I solve this problem by removing the numbers in front of the atom type, as I usually do. This time it doesn't work, I get: An atom is on the line between two other atoms. Try reordering the atoms. NDone= 29 IJKL= 29 2 1 3 ALen= 2.18D-17 BLen= 1.00D+00 Error termination via Lnk1e. Segmentation fault I tried the -coince option but that didn't help. Does someone have an idea? Many thanks, Nathalie -------------------------------------------- | Nathalie Godbout | | University of Illinois at Urbana-Champaign | | 600 S. Goodwin Av. Box 23.6 | | Urbana, IL 61801 | -------------------------------------------- From gmercier@mail.med.upenn.edu Wed Oct 8 14:37:01 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id OAA06161; Wed, 8 Oct 1997 14:25:26 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.6/8.8.6) id OAA13466 for chemistry@www.ccl.net; Wed, 8 Oct 1997 14:25:22 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199710081825.OAA13466@mail.med.upenn.edu> Subject: Re: CCL:DFT and H2O Dimer To: chemistry@www.ccl.net Date: Wed, 8 Oct 1997 14:25:20 -0400 (EDT) In-Reply-To: <343B80C1.15FB@h1tw0036.hoechst.com> from "Dr. Heinz Schiffer" at Oct 8, 97 02:46:57 pm X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! > Wrong ! There is no dispersion at all in all local (LDA) or semi-local > (i.e. so-called gradient corrected density functionals, like B, BP, > BLYP, etc.) DFT methods. See the references by Becke, Pulay, and Sprik, > which were always given on the CCL. There are some people ( like > e.g. Baerends, and some other physicists, publishing in Phys. Rev. > Lett. ) who are trying to construct an Exchange-Correlation energy > functional, which includes dispersion. But as far as I know, it is very > difficult and there are no results so far, which can be used in > quantum chemistry. I would appreciate some clarification on this issue. I've been aware of this for some time, but I am a bit confused. The classical description of "dispersion" applies a model based on induced-dipole/induced-dipole interactions. Through electrodynamic interactions, the fluctuations (dynamic event) in the electronic density between two interacting molecules will couple and reduce the overall electrostatic energy. This is in contrast to the polarization that results from a electrostatic description. Correlation is also explained in similar terms, dynamic fluctuations in the electronic density. By definition, the correlation energy is not included in the HF wavefunction, although exchange repulsion does occur between electrons of equal spin. This implies some correlated motion between these electrons which is absent for electrons of opposite spins in HF. The missing part is included through post-HF methods. In both instances, coupling of the dynamic fluctuations of the charge distribution is implied. For dispersion it is an intermolecular effect; for correlation an intramolecular. Yes, I am aware that the correlation energy has dynamic and static components, but I simply can't recall the physical differences between these. Could anybody expound on: Differences between dispersion and correlation? Dynamic and static correlation? A bit of info here would shed some light on the meaning of the exchange - correlation functional. (BTW... under K-S these functional do include that part of the kinetic energy due to interaction between the electrons, point raised by another CCL'er) Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From rami.reddy@gensia.com Wed Oct 8 16:29:22 1997 Received: from gtc05f for rami.reddy@gensia.com by www.ccl.net (8.8.3/950822.1) id PAA06637; Wed, 8 Oct 1997 15:48:02 -0400 (EDT) From: Received: from smtpgwy.gensia.com (gtc03f.gensia.com) by gtc05f (5.x/SMI-SVR4) id AA28603; Wed, 8 Oct 1997 12:48:00 -0700 Received: from ccMail by smtpgwy.gensia.com (SMTPLINK V2.11 PreRelease 4) id AA876340175; Wed, 08 Oct 97 12:56:50 PST Date: Wed, 08 Oct 97 12:56:50 PST Encoding: 8 Text Message-Id: <9709088763.AA876340175@smtpgwy.gensia.com> To: chemistry@www.ccl.net Subject: Solubility Predictions Dear CCLers, I am looking for programs which calculate the solubility of small organic molecules. Any reference is highly appreciated. Thanx in advance M. Rami Reddy Email: reddy@gensia.com From roberson@kemibm.kemi.aau.dk Wed Oct 8 16:39:14 1997 Received: from kemibm.kemi.aau.dk for roberson@kemibm.kemi.aau.dk by www.ccl.net (8.8.3/950822.1) id PAA06596; Wed, 8 Oct 1997 15:36:21 -0400 (EDT) From: Received: by kemibm.kemi.aau.dk (AIX 3.2/UCB 5.64/4.03) id AA24693; Wed, 8 Oct 1997 20:53:10 +0200 Date: Wed, 8 Oct 1997 20:53:10 +0200 Message-Id: <9710081853.AA24693@kemibm.kemi.aau.dk> To: CHEMISTRY@www.ccl.net Subject: SGI Octane Redux Wise Ones, Thank you all for your kind advice about what machine to purchase. In the end we settled on a two-processor workstation with 512 Meg RAM and 9 gig disk for each processor, having been warned that the standard package might be inadequate. Mark From gmercier@mail.med.upenn.edu Wed Oct 8 17:29:21 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id QAA07017; Wed, 8 Oct 1997 16:42:22 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.6/8.8.6) id QAA16089 for CHEMISTRY@www.ccl.net; Wed, 8 Oct 1997 16:42:22 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199710082042.QAA16089@mail.med.upenn.edu> Subject: Dispersion/Correlation To: CHEMISTRY@www.ccl.net Date: Wed, 8 Oct 1997 16:42:22 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! > Wrong ! There is no dispersion at all in all local (LDA) or semi-local > (i.e. so-called gradient corrected density functionals, like B, BP, > BLYP, etc.) DFT methods. See the references by Becke, Pulay, and Sprik, > which were always given on the CCL. There are some people ( like > e.g. Baerends, and some other physicists, publishing in Phys. Rev. > Lett. ) who are trying to construct an Exchange-Correlation energy > functional, which includes dispersion. But as far as I know, it is very > difficult and there are no results so far, which can be used in > quantum chemistry. I would appreciate some clarification on this issue. I've been aware of this for some time, but I am a bit confused. The classical description of "dispersion" applies a model based on induced-dipole/induced-dipole interactions. Through electrodynamic interactions, the fluctuations (dynamic event) in the electronic density between two interacting molecules will couple and reduce the overall electrostatic energy. This is in contrast to the polarization that results from a electrostatic description. Correlation is also explained in similar terms, dynamic fluctuations in the electronic density. By definition, the correlation energy is not included in the HF wavefunction, although exchange repulsion does occur between electrons of equal spin. This implies some correlated motion between these electrons which is absent for electrons of opposite spins in HF. The missing part is included through post-HF methods. In both instances, coupling of the dynamic fluctuations of the charge distribution is implied. For dispersion it is an intermolecular effect; for correlation an intramolecular. Yes, I am aware that the correlation energy has dynamic and static components, but I simply can't recall the physical differences between these. Could anybody expound on: Differences between dispersion and correlation? Dynamic and static correlation? A bit of info here would shed some light on the meaning of the exchange - correlation functional. (BTW... under K-S these functional do include that part of the kinetic energy due to interaction between the electrons, point raised by another CCL'er) Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From korkin@qtp.ufl.edu Wed Oct 8 18:29:23 1997 Received: from qtp.ufl.edu for korkin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id RAA07273; Wed, 8 Oct 1997 17:55:56 -0400 (EDT) Received: from white7 by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id RAA29856; Wed, 8 Oct 1997 17:55:21 -0400 Message-Id: <199710082155.RAA29856@qtp.ufl.edu> Date: Wed, 8 Oct 1997 17:55:14 -0400 (EDT) From: Anatoli Korkin Reply-To: Anatoli Korkin Subject: reaction of hydroxyl with alkanes To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: wjLRxtfgGZF/Oda9grJ4Zg== X-Mailer: dtmail 1.2.0 CDE Version 1.2 SunOS 5.6 sun4c sparc Dear CCLers, Is anyone familiar with recent (1994-97) theoretical and experimental studies of hydrogen abstraction from (substituted) alkanes by hydroxyl, e.g RCH2-H + OH. -> RCH2. + H2O. Thank you for info, Anatoli ------------------------------------------------ My new mailing address starting from November 10: Dr. Anatoli A. Korkin Motorola Inc., 2200 W. Broadway Road, M/S M350 Mesa, AZ-85202. From wriggers@ks.uiuc.edu Wed Oct 8 18:54:56 1997 Received: from london.ks.uiuc.edu for wriggers@ks.uiuc.edu by www.ccl.net (8.8.3/950822.1) id RAA07132; Wed, 8 Oct 1997 17:35:10 -0400 (EDT) Received: from vaticano.ks.uiuc.edu by london.ks.uiuc.edu with SMTP (1.37.109.20/16.2 [TBG Mods]) id AA293296492; Wed, 8 Oct 1997 16:34:52 -0500 Message-Id: <199710082134.AA293296492@london.ks.uiuc.edu> Received: by vaticano.ks.uiuc.edu (NX5.67e/NX3.0X) id AA00887; Wed, 8 Oct 97 16:35:17 -0500 Content-Type: text/plain Mime-Version: 1.0 (NeXT Mail 3.3risc v118.3) X-Nextstep-Mailer: Mail 3.3 (Enhance 1.2) Received: by NeXT.Mailer (1.118.3) From: Willy Wriggers Date: Wed, 8 Oct 97 16:35:15 -0500 To: chemistry@www.ccl.net Subject: isosurfaces in volumetric data Hi, I'm looking for a free implementation (preferably in c) of an algorithm that renders isosurfaces of 3D data on a grid. One example would be the Marching Cubes algorithm by Lorensen and Cline, but any other method that generates triangles and corresponding surface normals is welcome, too. Thanks. Willy Wriggers _______________________________________________ wriggers@uiuc.edu (NeXT-mail OK) Willy R. Wriggers Theoretical Biophysics Group Beckman Institute University of Illinois at Urbana-Champaign 405 North Mathews Avenue Urbana, IL 61801, USA Telephone (217) 244-1612 Telefax (217) 244-6078 Web Site: http://www.ks.uiuc.edu/~wriggers/ _______________________________________________ From fgonzale@lauca.usach.cl Wed Oct 8 20:29:23 1997 Received: from dns.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id TAA07711; Wed, 8 Oct 1997 19:53:15 -0400 (EDT) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by dns.usach.cl (8.6.11/8.6.9) with ESMTP id UAA19194 for ; Wed, 8 Oct 1997 20:04:02 -0500 Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id TAA24779; Wed, 8 Oct 1997 19:58:37 -0400 Date: Wed, 8 Oct 1997 19:58:35 -0400 (CST) From: Fdo Danilo Gonzalez Nilo To: chemistry@www.ccl.net Subject: G94 on LINUX Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all! I like to install Gaussian94 on a Pentium with LINUX, my questions are: - Does any body know if GaussView run on LINUX? - What is the recommended hardware for running G94 on LINUX? - Is it necesary another commercial program for running G94 on LINUX? Thanks a Lot!! Fernando Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 2575 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ **************************************************************************