From rajat@iiap.ernet.in Tue Oct 21 00:32:00 1997 Received: from milan.doe.ernet.in for rajat@iiap.ernet.in by www.ccl.net (8.8.3/950822.1) id XAA20754; Mon, 20 Oct 1997 23:45:24 -0400 (EDT) Received: from iiap.ernet.in ([202.41.67.11]) by milan.doe.ernet.in (4.1/SMI-4.1) id AA14099; Tue, 21 Oct 97 09:13:13+050 Received: by iiap.ernet.in (ERNET-IISc/SMI-4.1) id LAA00143; Tue, 21 Oct 1997 11:48:10 +0500 Date: Tue, 21 Oct 1997 11:48:10 +0500 From: rajat@iiap.ernet.in (rajat chaudhuri) Message-Id: <199710210648.LAA00143@iiap.ernet.in> To: chemistry@www.ccl.net Subject: Info on recent Carbon monoxide theoretical and expt. calculation Is it possible to send me the information on recent expt. and theoretical works on the excited states of Carbon monoxide. I appreciate your help. Sincerely Rajat K Chaudhuri From jlye@tx.ncsu.edu Mon Oct 20 10:40:41 1997 Received: from ds10.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id KAA15520; Mon, 20 Oct 1997 10:31:11 -0400 (EDT) Received: by ds10.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA08076; Mon, 20 Oct 1997 10:30:54 -0400 From: "Jason Lye" Message-Id: <9710201030.ZM8074@unity.ncsu.edu> Date: Mon, 20 Oct 1997 10:30:53 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net, cache@pacificu.edu Subject: Spin State Splitting Energy Cc: harold_freeman@ncsu.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL'ers, If it is within the capabilities of the package, I would like to use Zindo to find the difference in energy between high-spin and low-spin electronic configurations in iron (III) complexes. Intially, I have optimized several structures using an Open-shell Restricted HF (to minimize spin contamination), however, the energies of the the low-spin (doublet) and high-spin (sextet) structures do not agree with experimental magnetic susceptability data. What is the best way to calculate the energy difference between different spin states using CAChe Zindo? If this task is beyond the capabilities of Zindo, then could someone please recomend a method. I will summarize responses, Thanks, Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Too much of a North Carolina State University, | good thing is wonderful" Raleigh, N.C. 27695 - 8301 | | - Mae West. Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From ccl@www.ccl.net Mon Oct 20 14:38:32 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA17320; Mon, 20 Oct 1997 14:11:11 -0400 (EDT) Received: from nmr.utmb.edu for robert@pauli.utmb.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA11845; Mon, 20 Oct 1997 14:11:09 -0400 (EDT) Received: from pauli.utmb.edu by nmr.utmb.edu via SMTP (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA14936; Mon, 20 Oct 97 14:14:59 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SUN.8.6.12/950213.SUN.AUTOCF) id NAA19275; Mon, 20 Oct 1997 13:09:44 -0500 From: "Robert Fraczkiewicz" Message-Id: <9710201309.ZM19273@pauli.utmb.edu> Date: Mon, 20 Oct 1997 13:09:44 -0500 In-Reply-To: "CCL:PCM calculations.." (Oct 20, 12:29am) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: , CCLink Subject: Re: CCL:PCM calculations.. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Oct 20, 12:29am, wrote: > Subject: CCL:PCM calculations.. > > Hi, folks. Got a few questions concerning PCM for solvation effect, > I'd appreciate any comments from the experts ouut there. > > > 3. Is there any new development in the gradient calculations with PCM > recently? Or, any other methods has analytical gradients? (besides > Truhlar's g-Born and Troung's GCOSMO) > Yes, program FANTOM can very quickly calculate analytical gradient of solvation energy, if that fits your definition of "other methods". See http://www.scsb.utmb.edu/fantom/ for details. Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555 From robert@pauli.utmb.edu Mon Oct 20 14:38:38 1997 Received: from nmr.utmb.edu for robert@pauli.utmb.edu by www.ccl.net (8.8.3/950822.1) id OAA17206; Mon, 20 Oct 1997 14:02:00 -0400 (EDT) Received: from pauli.utmb.edu by nmr.utmb.edu via SMTP (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA14924; Mon, 20 Oct 97 14:07:08 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SUN.8.6.12/950213.SUN.AUTOCF) id NAA19235; Mon, 20 Oct 1997 13:01:51 -0500 From: "Robert Fraczkiewicz" Message-Id: <9710201301.ZM19233@pauli.utmb.edu> Date: Mon, 20 Oct 1997 13:01:51 -0500 In-Reply-To: Pang Siu Kwong "CCL:free energy of solvation" (Oct 18, 1:56pm) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Pang Siu Kwong , chemistry@www.ccl.net Subject: Re: CCL:free energy of solvation Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Oct 18, 1:56pm, Pang Siu Kwong wrote: > How are you? I am a beginner of computational chemistry. Is there any > software or method to calculate the free energy of solvation of > molecules. The parameters for energy of solvation includes dielectric > constant of solvent, dipole-dipople interaction, van der Waals > interaction and hydrogen bonding. > Program FANTOM (http://www.scsb.utmb.edu/fantom/) can calculate solvation energies based on the assumption of continuous solvent and atomic solvation parameters. These parameters are often derived from experimentally observed free energies of transfer from hydrophobic medium to water. (D. Eisenberg, A.D. McLachlan, Nature, 316, 199 (1986)). Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555 From bruno@antas.agraria.uniss.it Tue Oct 21 04:32:05 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id DAA21754; Tue, 21 Oct 1997 03:34:19 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Tue, 21 Oct 97 09:33:24 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA74147; Tue, 21 Oct 97 09:32:34 +0200 Date: Tue, 21 Oct 1997 09:30:43 +0100 (NFT) From: "Dr. Bruno Manunza" To: Michael Nolan Cc: chemistry@www.ccl.net Subject: Re: CCL:DFT software In-Reply-To: <199710201129.LAA08795@laredo.nmrc.ucc.ie> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 20 Oct 1997, Michael Nolan wrote: > Hello o great CCLers, > > My supervisor has asked me to communicate the following to you: > > Are there any downloadable (preferably free) programs for running DFT calculations on > Windows95 and/or a HP machine? We already have Turbomole, but are running our DFT > calculations as direct calculations. > > > All answers gratefully accepted > > Michael Dear Michael, you may found useful the DeFT program, free after signing a licence see: http://hackberry.chem.niu.edu/ChemistrySoftware/DensityFunctionalPrograms/DeFT also have a look to our links to DFT codes at: http://antas.agraria.uniss.it/software.html hope it helps regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From Keith.Refson@earth.ox.ac.uk Tue Oct 21 07:32:06 1997 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA22744; Tue, 21 Oct 1997 07:31:29 -0400 (EDT) Received: from metropolis.earth.ox.ac.uk (metropolis [163.1.22.59]) by earth.ox.ac.uk (8.8.7/8.8.7) with SMTP id MAA27827 for ; Tue, 21 Oct 1997 12:31:20 +0100 (BST) From: Keith Refson To: chemistry@www.ccl.net Subject: Crystal structure viewer X-Mailer: VM 6.34 under Emacs 19.34.1 Mime-Version: 1.0 (generated by tm-edit 7.92) Content-Type: text/plain; charset=US-ASCII Date: Tue, 21 Oct 1997 12:31:19 +0100 (BST) Message-Id: <19971021123119.63295.FMU21799@metropolis> I know this has been asked before, but it seems worth asking again to see if anyone is aware of any recent developments. Is there any such thing as a freely available (ie source) crystal structure view and display program for unix machines? Something like RasMol but which can handle periodic repeats, space groups etc.... Keith Refson From me00007@cc.uoi.gr Tue Oct 21 10:32:06 1997 Received: from cc.uoi.gr for me00007@cc.uoi.gr by www.ccl.net (8.8.3/950822.1) id KAA23867; Tue, 21 Oct 1997 10:12:20 -0400 (EDT) Received: from persefoni.sci.uoi.gr ([193.92.7.206]) by cc.uoi.gr (8.8.4/8.8.3) with ESMTP id RAA21953 for ; Tue, 21 Oct 1997 17:07:50 +0300 (EET DST) Message-ID: <344CB82C.5D19D24C@cc.uoi.gr> Date: Tue, 21 Oct 1997 16:11:57 +0200 From: Nikos X-Mailer: Mozilla 4.01 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Crystal Packing X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit Hello... I would like to ask if there are any information resources, around the net, dealing with crystal packing. Thank you in advance. Nikos Kourkoumelis (me00007@cc.uoi.gr) University of Ioannina Greece From msj@fskru5.hre.hydro.com Tue Oct 21 10:42:42 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id JAA23602; Tue, 21 Oct 1997 09:35:28 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id OAA19209; Tue, 21 Oct 1997 14:33:38 +0100 From: "Merethe Sjovoll" Message-Id: <9710211433.ZM19207@fskru5.hre.hydro.com> Date: Tue, 21 Oct 1997 14:33:38 +0100 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Extended Huckel Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everyone, I am interested in articles on Extended Huckel theory and particularly articles discussing the weak and strong points of the method. How is the method performing in the calculation of density of states for instance? I also have another question: Is Extended Huckel the same thing as "Tight Binding" which is frequently used in solid state physics, or is it one out of several tight binding schemes, or are the methods just different? Best wishes Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 27 22 * * ******************************************************** From satyam@indigo2.chem.pitt.edu Tue Oct 21 13:32:09 1997 Received: from indigo2.chem.pitt.edu for satyam@indigo2.chem.pitt.edu by www.ccl.net (8.8.3/950822.1) id MAA24759; Tue, 21 Oct 1997 12:50:55 -0400 (EDT) Received: by indigo2.chem.pitt.edu (920330.SGI/920502.SGI) for chemistry@www.ccl.net id AA12032; Tue, 21 Oct 97 12:49:35 -0400 Date: Tue, 21 Oct 1997 12:44:58 -0400 (EDT) From: satyam Subject: Re: CCL:Extended Huckel To: Merethe.Sjovoll@hre.hydro.com Cc: chemistry@www.ccl.net In-Reply-To: <9710211433.ZM19207@fskru5.hre.hydro.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Merethe, Here are the references : R. Hoffmann : J. Chem. Phys. 39(6) pp:1397-1412 (1963) Classic Review : R. Hoffmann, C. Janiak and C. Kollmar Macromolecules 24(13) pp:3725-3746 (1991) There is book: Solids and Surfaces :: by Hoffmann. Check these can you will answers to your questions. Satyam On Tue, 21 Oct 1997, Merethe Sjovoll wrote: > Hello everyone, > > I am interested in articles on Extended Huckel theory and particularly articles > discussing the weak and strong points of the method. How is the method > performing in the calculation of density of states for instance? I also have > another question: > > Is Extended Huckel the same thing as "Tight Binding" which is frequently used > in solid state physics, or is it one out of several tight binding schemes, or > are the methods just different? > > Best wishes > > Merethe > ----------------------------------------------------- Dr. Satyam Priyadarshy 107D, Chevron, Department of Chemistry University of Pittsburgh, Pittsburgh, PA 15260, U.S.A Fon/Fax: +1-412-624-8200(Extn 1217or 8589) / 624-8552 email: satyam+@pitt.edu OR satyam@hathi.chem.pitt.edu ----------------------------------------------------- From mnolan@nmrc.ucc.ie Tue Oct 21 13:41:02 1997 Received: from bastion.nmrc.ucc.ie for mnolan@nmrc.ucc.ie by www.ccl.net (8.8.3/950822.1) id NAA24986; Tue, 21 Oct 1997 13:17:28 -0400 (EDT) Received: by nmrc.ucc.ie (8.6.12/8.6.6) with ESMTP id SAA06519 for ; Tue, 21 Oct 1997 18:19:18 +0100 From: Michael Nolan Message-Id: <199710211642.QAA05065@laredo.nmrc.ucc.ie> Subject: another DFT question To: chemistry@www.ccl.net Date: Tue, 21 Oct 1997 16:42:07 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Hello to CCL again.... I have another question on DFT for you all. I'm trying to track down any systematic studies carried out using DFT, IN THE LAST 3 or 4 YEARS. These would especially include harmonic frequencies and (or) comparisons with HF and highly correlated methods. I have some such studies up to about 1993, therefore these deal mostly with B88-LYP or B88 in combination with Perdew's correlation functionals (also Xalfa, VWN etc..). What I am most interested in is the following: systematic tests on B3-LYP AND B3-PW91 (see above), as it seems that PW91 may perform better than LYP. Basis sets would be regular basis sets such as 6-31G* or DZP (due to computational pressure). Important are the strengths and weaknesses of the functionals (and a reason, if known) [I have looked in Chem. Abstr. but there is rather a lot under the heading of DFT, and we do NOT have it on CD-ROM; as my Masters exams are due soon, I do not have time to go looking in JCP, JPC, JACS etc] Many thanks for any helpful replies I recieve Michael ******************************************************************************************************************************** Michael Nolan Postgraduate Materials Group National Microelectronics Research Centre Lee Maltings Prospect Row Cork IRELAND mnolan@nmrc.ucc.ie *********************************************************************************************************************************