From rlaw@nimc.go.jp Thu May 2 01:50:17 1996 Received: from ripspost.aist.go.jp for rlaw@nimc.go.jp by www.ccl.net (8.7.1/950822.1) id BAA06045; Thu, 2 May 1996 01:33:23 -0400 (EDT) Received: from cmprem3.nimc.go.jp ([150.29.154.76]) by ripspost.aist.go.jp (8.7.5/3.4W4) with SMTP id OAA10735 for ; Thu, 2 May 1996 14:33:22 +0900 (JST) Received: by cmprem3.nimc.go.jp (4.1/6.4J.6-nimc95jan) id AA18958; Thu, 2 May 96 14:33:21 JST Message-Id: <31884980.7286@nimc.go.jp> Date: Thu, 02 May 1996 08:34:56 +0300 From: "Robert V. Law" X-Mailer: Mozilla 2.0 (Macintosh; I; PPC) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: BSSE and Hydrogen Bonding X-Url: http://www.ccl.net/ccl/welcome.html#2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, Does anyone know if there has been any work carried out on the effect of BSSE on internal/ intramolecular hydrogen bonding? TIA Robert V. Law National Institute of Materials & Chemical Research, Tsukuba,Japan rlaw@nimc.go.jp From marc@tome.cbs.univ-montp1.fr Thu May 2 03:50:19 1996 Received: from tome.cbs.univ-montp1.fr for marc@tome.cbs.univ-montp1.fr by www.ccl.net (8.7.1/950822.1) id DAA06791; Thu, 2 May 1996 03:26:59 -0400 (EDT) Message-Id: <199605020726.DAA06791@www.ccl.net> Received: by tome.cbs.univ-montp1.fr (1.37.109.4/16.2) id AA02421; Thu, 2 May 96 09:39:44 +0200 Date: Thu, 2 May 96 09:39:44 +0200 From: Marc Adenot To: chemistry@www.ccl.net Subject: tensor:I apologize! Dear CCLers I sent a question last week about tensor components of octupole or qudrupole...but our local network broke down and I never receive your answers, except one which was archived on CCL. I think this one was a good answer to my question and I thank Dr Ayaz Bakasov who made it. I thank too all peoples who sent me answers and I apologize for this incident. Regards, Marc marc@cbs.univ-montp1.fr From Steven.Creve@chem.kuleuven.ac.be Thu May 2 04:50:22 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.1/950822.1) id EAA06979; Thu, 2 May 1996 04:08:01 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA34736 (5.67b/IDA-1.5 for Computational Chemistry List ); Thu, 2 May 1996 10:07:48 +0100 Date: Thu, 2 May 1996 10:07:48 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:Basis Set for P Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi. Can anyone help me in finding a full-Triple-Zeta plus polarization and (if possible) also diffuse functions for the Phosphorus atom? Any comments or basis sets having some of these qualities are welcome! Thanks, Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie steven@hartree.quantchem.kuleuven.ac.be Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From Steven.Creve@chem.kuleuven.ac.be Thu May 2 05:28:32 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.1/950822.1) id EAA06943; Thu, 2 May 1996 04:05:27 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA36110 (5.67b/IDA-1.5 for chemistry@www.ccl.net); Thu, 2 May 1996 10:04:47 +0100 Date: Thu, 2 May 1996 10:04:46 +0100 (NFT) From: Steven Creve To: Cheol Choi Cc: chemistry@www.ccl.net Subject: Re: CCL:calculation of HFS constants In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Gaussian yields the Fermi-contact integral which is needed to calculate the isotropic couplings. You just have to multiply the Fermi contact integral by the appropriate g-factors, etc.... MELDF can calculate hfcc's from MRCI functions. > Dear collegues, > > I wish to calculate theoretical hyperfine splitting constants on the > basis of ab initio calculation results (spin densities, charge densities, > geometries) done for radical species. What program can do this or how can > it be done? > Thank you! > > -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie steven@hartree.quantchem.kuleuven.ac.be Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From Steven.Creve@chem.kuleuven.ac.be Thu May 2 05:47:35 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.1/950822.1) id EAA06918; Thu, 2 May 1996 04:02:54 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA35102 (5.67b/IDA-1.5 for chemistry@www.ccl.net); Thu, 2 May 1996 10:01:30 +0100 Date: Thu, 2 May 1996 10:01:28 +0100 (NFT) From: Steven Creve To: Frederic Bellier Cc: chemistry@www.ccl.net Subject: CCL:Re: CCL:gauge including atomic orbital In-Reply-To: <3187AE33.41C6@nmr.chem.ruu.nl> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 1 May 1996, Frederic Bellier wrote: Hi, Initially, the GIAO's were called Gauge-Invariant-Atomic-Orbitals. Which means that the usual AO's are multiplied by a gauge-factor, hence providing gauge-invariant magnetic properties. However, the GIAO's themselves are NOT invariant upon the gauge-changes! That is the reason why now they are rather called Gauge-Including-AO. The method was introduced by Ditchfield: Ditchfield, R., Mol. Phys. 1974, 27, 789 > -- > > Hello dear CCLer,, > > In the review Progress in Nuclear Magnetic Resonance Spectroscopy 27 > (1995) 325-443 is the article: "Chemical shifts in proteins come of age" > from Laszlo Szilagyi. > In this article is mentioned, to compute NMR chemical shift, the > ab-initio method called GIAO who stand for gauge including atomic > orbital (I think). > Does someone can tell me what means gauge including atomic orbital in > just few lines? I know how works ab-initio calculations so it's just the > acronym "gauge including..." which is not clear for me. > > Thank you for your help. > Kind regards. > Frederic. > ________________________________________________________________________ > > M. Mr. BELLIER Frederic > UTRECHT, University of BIJVOET CENTER FOR BIOMOLECULAR RESEARCH > Padualaan 8, 3584 CH Utrecht DEPARTMENT OF NMR SPECTROSCOPY > THE NETHERLANDS. http://www-nmr.chem.ruu.nl/ > ________________________________________________________________________ > > FAX : int-(31)-302-537-623 > PHONE : int-(31)-302-532-875 > EMAIL : frederic@nmr.chem.ruu.nl > HOME : http://www-nmr.chem.ruu.nl/users/frederic/frederic.html > ________________________________________________________________________ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: frederic@ruuci9.chem.ruu.nl > -- Original Sender From: Address: frederic@ruuci9.chem.ruu.nl > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie steven@hartree.quantchem.kuleuven.ac.be Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From hebant@ext.jussieu.fr Thu May 2 05:50:20 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.7.1/950822.1) id FAA07367; Thu, 2 May 1996 05:33:39 -0400 (EDT) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.7.5/jtpda-5.2) with ESMTP id LAA17847 for ; Thu, 2 May 1996 11:33:33 +0200 (METDST) Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Thu, 2 May 1996 11:33:28 +0200 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 2 May 1996 11:33:53 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: hydraded chloride Dear CCler, I would like to perform calculations on hydrated ions. But I cannot find how many water molecules have to be taken into account for Cl-. Do you have any references or suggestions? Regards ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From teuler@idris.fr Thu May 2 05:55:53 1996 Received: from lumiere.idris.fr for teuler@idris.fr by www.ccl.net (8.7.1/950822.1) id FAA07353; Thu, 2 May 1996 05:32:07 -0400 (EDT) Received: from sailor.idris.fr (teuler@sailor.idris.fr [130.84.12.91]) by lumiere.idris.fr (8.7.5/8.7.3) with ESMTP id LAA16966 for ; Thu, 2 May 1996 11:31:55 +0200 Received: (from teuler@localhost) by sailor.idris.fr (8.7.3/8.7.3) id LAA51523; Thu, 2 May 1996 11:31:54 +0200 From: Jean-marie Teuler Message-Id: <199605020931.LAA51523@sailor.idris.fr> X-Mailer: exmh version 1.6.2 7/18/95 To: CHEMISTRY@www.ccl.net Subject: FULLCI in Gaussian ? Answer from Gaussian Inc. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Thu, 02 May 96 11:31:54 +0100 Dear netters, Douglas Fox, from Gaussian Inc. has kindly answered my question about the FULLCI option in Gaussian. The bottom line is that this option is not active in current versions, and is not planned to be active in future versions (sob!). Truly, Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | CNRS-IDRIS | | Batiment 506 | | B.P. 167 E-mail : teuler@idris.fr | | 91403 Orsay Cedex Tel : 33.1.69.82.41.26 | | France Fax : 33.1.69.28.52.73 | \--------------------------------------------------------/ From eggen@tc.mols.susx.ac.uk Thu May 2 06:50:20 1996 Received: from maila.central.susx.ac.uk for eggen@tc.mols.susx.ac.uk by www.ccl.net (8.7.1/950822.1) id GAA07663; Thu, 2 May 1996 06:11:34 -0400 (EDT) Received: from linus.mols.susx.ac.uk by maila.central.susx.ac.uk with smtp (Smail3.1.29.1 #1) id m0uEvMK-000HjgC; Thu, 2 May 96 11:11 BST From: Bernd R Eggen Message-Id: <954.9605021013@linus.mols.susx.ac.uk> Subject: The Liquid Range - A Question To: chemistry@www.ccl.net (CCL Mail Exploder) Date: Thu, 2 May 1996 11:13:42 +0100 (BST) Cc: b.r.eggen@sussex.ac.uk, molecular-dynamics-news@mailbase.ac.uk Reply-To: b.r.eggen@sussex.ac.uk Organisation: University of Sussex at Brighton, UK X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear All, I am puzzled about the liquid range for elements: Element Melting Boiling Liquid Range (all in K) H 14 20 6 He 1 4 3 (only under pressure) Li 453 1620 1167 Be 1550 3243 1693 B 2573 3931 1358 C 3800 5100 1300 . . . Ga 303 2676 2373 . . . W 3680 5930 2250 Hg 234 629 395 U 1405 4018 2613 There are some simple rules for the melting of solids (Lindemann, 1910), which contain as parameters Young's modulus, density and molecular mass of the solid and gives fairly good results. Tm = E/(2*rho) * M/R * b^2 (with b^2 = 1/50) I guess similar rules may exist for the boiling point (Tb) of liquids. Ideally, if solids can be described with a potential energy function with two main parameters controlling the well-depth (eps) and curvature at the minimum (sig), are there (approximate) expressions for Tm and Tb in terms of eps and sig (and molecular mass M) ? What determines the range of the liquid phase, say for all elements that crystallise in the fcc & hcp structure ? Why has Ga such a large liquid range ? What is the nature of the chemical forces and is there a parameter which would give clues about or a good correlation for the liquid range? Any comment would be greatly appreciated. Please e-mail B.R.Eggen@Sussex.ac.uk - With best regards, Bernd Eggen. -- Dr. Bernd R. Eggen, Theoretical Chemistry, The University of Sussex, Falmer, Brighton, BN1 9QJ, UK. From Steven.Creve@chem.kuleuven.ac.be Thu May 2 08:50:23 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.1/950822.1) id IAA09018; Thu, 2 May 1996 08:31:54 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA02696 (5.67b/IDA-1.5 for Computational Chemistry List ); Thu, 2 May 1996 14:31:25 +0100 Date: Thu, 2 May 1996 14:31:24 +0100 (NFT) From: Steven Creve To: Philippe Maitre Cc: Computational Chemistry List Subject: CCL: comment on calculation of HFS constants" In-Reply-To: <199605021132.NAA30847@cth.cth.u-psud.fr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 2 May 1996, Philippe Maitre wrote: > > Hi, > > > Dear collegues, > > > > I wish to calculate theoretical hyperfine splitting constants on the > > basis of ab initio calculation results (spin densities, charge densities, > > geometries) done for radical species. What program can do this or how can > > it be done? > > Thank you! > > > > > > I worked on the hypervalent radical PH4 few years ago during my PhD, > and the day of my defense I remember a question "why did not you calculate > the HFS constants ?". The main problem is the Basis-Set since the Gaussian > types are not adpated for such a purpose because they have the wrong shape > at the nucleus. Slater orbitals are better (i remember some papers from the > '70s from Norton about this point). > > Let me know your comments and conclusions, I am still interested in this. > Hi. Actually, I am currently working on HFS calculations of small Phosphorus compounds. There is indeed a serious problem concerning the basis sets: the problem being, I guess, the bad cusp-description using gaussians. IGLO-III and cc-pVTZ perform reasonably, using QCISD. However, when using DFT for the calculation of this properties, the IGLO-III performs very badly. I think - and that is the reason of my question about P-basis sets - that a well-balanced triple zeta basis set could cure a lot of the current problems. Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie steven@hartree.quantchem.kuleuven.ac.be Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From rassolov@chem.nwu.edu Thu May 2 10:50:22 1996 Received: from mercury.chem.nwu.edu for rassolov@chem.nwu.edu by www.ccl.net (8.7.1/950822.1) id KAA09969; Thu, 2 May 1996 10:21:07 -0400 (EDT) Received: by mercury.chem.nwu.edu (AIX 3.2/UCB 5.64/4.03) id AA16089; Thu, 2 May 1996 09:25:00 -0500 Date: Thu, 2 May 1996 09:25:00 -0500 From: rassolov@chem.nwu.edu (Vitaly Rassolov) Message-Id: <9605021425.AA16089@mercury.chem.nwu.edu> To: -v@chem.nwu.edu, chemistry@www.ccl.net Subject: calculation of HFS with GTOs Dear collegues, A number of people posted messages concerning calculations of HFS with Gaussian Basis Sets. Dan Chipman and I developed a method which takes care of the impro- per cusp behavior of GTOs near nuclei (actually, the method does more than that) in calculations of properties which strongly depend on the wavefunction behavior near nuclei. It is computationally fast and requires very little disk space beyond what is necessary for calculation of the wavefunction itself. It will be published in JCP sometimes this summer (probably in July 15 issue). Currently we programmed it to work with MELDF, but it can be a bit cumbersome for the outsider to use. More info. can be found by e-mailing me at: rassolov@chem.nwu.edu Vitaly Rassolov Northwestern University From pis_diez@nahuel.biol.unlp.edu.ar Thu May 2 14:50:25 1996 Received: from biol.unlp.edu.ar for pis_diez@nahuel.biol.unlp.edu.ar by www.ccl.net (8.7.1/950822.1) id OAA11769; Thu, 2 May 1996 14:41:47 -0400 (EDT) Received: from jubert.biol.unlp.edu.ar (jubert.biol.unlp.edu.ar [163.10.7.25]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id PAA23263 for ; Thu, 2 May 1996 15:24:12 -0300 Date: Thu, 2 May 1996 15:24:12 -0300 Message-Id: <199605021824.PAA23263@biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: pis_diez@nahuel.biol.unlp.edu.ar (Reinaldo Pis Diez) Subject: Summary on semiempiricals in G92 (fwd) Dear netters Some days ago I asked about the possibility to add non-standard parameters into the semiempiricals methods included in G92/DFT. The only one answer is due to Doug Fox (thanks Doug!!) from Gaussian and it is appended below. Regards, Reinaldo > > There is no functionality for reading in non-standard parameters with >G92/DFT, or G94 for that matter. > > You can consider modifying the source if you need to do this and then >re-compile l402.exe. > > Douglas J. Fox > Director of Technical Support > help@gaussian.com > > From owner-chemistry@ccl.net Thu May 2 15:50:25 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id PAA11859; Thu, 2 May 1996 15:02:19 -0400 (EDT) Received: from gatekeeper.tripos.com for heather@xhost1.tripos.com by bedrock.ccl.net (8.7.1/950822.1) id PAA18037; Thu, 2 May 1996 15:02:14 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id OAA12236 for ; Thu, 2 May 1996 14:02:13 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma012233; Thu May 2 14:02:07 1996 Received: from xhost1.tripos (xhost1.tripos.com [192.160.145.212]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id OAA26024 for ; Thu, 2 May 1996 14:01:30 -0500 Received: by xhost1.tripos (940816.SGI.8.6.9/5.6) id OAA09551; Thu, 2 May 1996 14:01:33 -0500 Date: Thu, 2 May 1996 14:01:33 -0500 From: heather@xhost1.tripos.com (Heather Hunter) Message-Id: <199605021901.OAA09551@xhost1.tripos> To: chemistry@ccl.net Subject: Chemical Discovery On Your PC. You are invited to a FREE half-day workshop on computational applications for chemical discovery with the new integrated Alchemy 2000 chemical discovery system. Learn how you can use your current chemistry software with this new, advanced system for chemical research. Discover new personal computing technologies for: ¥ chemical property prediction ¥ molecular structure analysis ¥ accurate energy calculations ¥ advanced graphics Alchemy 2000Õs optional add-on modules for special applications such as QSAR, polymer prediction, protein analysis and LogP will be discussed with examples and demonstrations. Register now for the Alchemy 2000 Preview! Location In the United States Chicago, IL June 5 Boston, MA June 11 Somerset, NJ June 12 LaJolla, CA June 18 Redwood City, CA June 19 In Europe: Manchester, London, Frankfurt, Basel, and Paris. For more information, please contact mcain@tripos.com Register now for the Alchemy 2000 Preview! 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Heather Hunter From owner-chemistry@ccl.net Thu May 2 18:50:30 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id SAA14074; Thu, 2 May 1996 18:39:27 -0400 (EDT) Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by bedrock.ccl.net (8.7.1/950822.1) id SAA20291; Thu, 2 May 1996 18:39:26 -0400 (EDT) From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #10002) id <01I48NOKD0JK8Y9LL4@vms.cis.pitt.edu>; Thu, 02 May 1996 18:38:52 -0500 (EST) Date: Thu, 02 May 1996 18:38:52 -0500 (EST) Subject: What is the latest version of RPAC and how to get it ? To: chemistry@ccl.net Message-id: <01I48NOKE43M8Y9LL4@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I am interested in obtaining the latest version of RPAC (bouman and hansen's). How do I contact the any of the author of this program. Email address searches @ ccl ; netfind failed to point to correct places. Satyam From orcaro@lux.levels.unisa.edu.au Thu May 2 21:50:31 1996 Received: from lux.levels.unisa.edu.au for orcaro@lux.levels.unisa.edu.au by www.ccl.net (8.7.1/950822.1) id VAA14888; Thu, 2 May 1996 21:44:21 -0400 (EDT) Received: by lux.levels.unisa.edu.au (5.x/SMI-SVR4) id AA06568; Fri, 3 May 1996 11:14:08 +0930 From: orcaro@lux.levels.unisa.edu.au (orcaro) Message-Id: <9605030144.AA06568@lux.levels.unisa.edu.au> Subject: GAMESS basis set for ZnS/PbS To: chemistry@www.ccl.net (Comp Chem List) Date: Fri, 3 May 1996 11:14:07 +0930 (GMT+0930) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hello all, My question is : Which of GAMESS' multitude of basis sets is most suitable for modelling ZnS and PbS surfaces? Thanx. * Anthony O'Dea * * orcaro@lux.levels.unisa.edu.au * * South Australian Surface Technology Centre * * Ian Wark Research Institute * * University of South Australia *