From owner-chemistry@ccl.net Tue Jun 18 04:54:53 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA02477; Tue, 18 Jun 1996 04:33:30 -0400 (EDT) Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id EAA02176; Tue, 18 Jun 1996 04:33:29 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 18 Jun 1996 09:33:22 +0100 Date: Tue, 18 Jun 1996 09:33:17 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: APPOLOGY Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I would seem that I personal mail of mine has just found its way onto the list. I am very sorry about this. I'll try and find out why. Thanks for all the help on TIP3P! Best wishes to all Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From JERICKSON@elvax2.dowelanco.com Tue Jun 18 08:54:54 1996 Received: from elinet1.dowelanco.com for JERICKSON@elvax2.dowelanco.com by www.ccl.net (8.7.5/950822.1) id IAA03656; Tue, 18 Jun 1996 08:52:25 -0400 (EDT) From: Received: by elinet1.dowelanco.com id AA21779 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 18 Jun 1996 08:49:23 -0400 Message-Id: <199606181249.AA21779@elinet1.dowelanco.com> Date: Tue, 18 Jun 1996 7:51:26 -0500 (EST) To: CHEMISTRY@www.ccl.net Subject: EA Summary A couple of weeks ago I posted this question to the list, > Recently, a couple of papers on the calculation of electron > affinities (EA's) have appeared in the literature, both using > the energy difference between the molecule and its radical > anion. In one paper [Cory and Zerner, JACS, (1996) 4148] the > INDO/S with CIS is used, while in the other paper [Sawyer, > Sulivan and Mariam, JCC, (1996), 204] the AM1 UHF/RHF and > ROHF/RHF energy differences are used. I've tryed using AM1 > CI (C.I.=2 in MOPAC 93) without much sucess in reproducing > experimental trends. > > What other strategies are used to calculate EA's? I would > be particularly interested in what levels of C.I. (i.e. > how many orbitals to include in the active space, CIS, > CISD...), what Hamiltonians (is INDO/S-CIS superior to AM1 > CI?) have been successful. Unfortunately, the sizes of the > systems I'm dealing with preclude high levels of theory. > > Thanks in advance, but I only received 2 responses which follow. (Many thanks to those two!) I'm still looking for input if anybody out there has experience with electron affinities. From: SMTP%"waller@tyr.herl.epa.gov" 3-JUN-1996 06:21:10.84 Jon: Several years ago I was interested in a similar problem. The size of my systems (halogenated alkanes) as well as the absence of basis sets also precluded the use of high level calculations, or so I thought. The option which I chose was to use density functional theory (at that time, the DMol variant) with a basis set equivalent to a 6-31G* level of theory (DNP2). Take a look at J. Comp. Chem., Vol. 14, No. 12, 1575-1579 (1993) for my application. Chris %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Chris L. Waller, Ph.D. Modeling Team Leader / Research Chemist Pharmacokinetics Branch (MD-74) Experimental Toxicology Division National Health and Environmental Effects Research Laboratory U.S. Environmental Protection Agency Research Triangle Park, NC 27711 (919) 541-7976 (office) (919) 541-0704 (lab) (919) 541-5394 (fax) waller@tyr.herl.epa.gov %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From: SMTP%"parisel@vega.ens.fr" 8-JUN-1996 11:22:26.88 Jon, You may find some informations regarding the question you recently posted to the CCL in : Chem. Phys. Lett., vol 250 p 178 (1996) Sincerely, Dr. O. Parisel -end Jon Erickson DowElanco CAMD jerickson@dowelanco.com From chpajt@bath.ac.uk Tue Jun 18 09:54:55 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.7.5/950822.1) id JAA03951; Tue, 18 Jun 1996 09:28:21 -0400 (EDT) Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 18 Jun 1996 14:28:13 +0100 Date: Tue, 18 Jun 1996 14:28:04 +0100 (BST) From: A J Turner To: CHEMISTRY@www.ccl.net Subject: Appology Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Earlier, a personal message of mine, in reply to a message on the group, was cc'ed to the list by mistake. I am sorry for any anoyance caused. Best wishes Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From Jeffrey.Nauss@UC.Edu Tue Jun 18 10:54:55 1996 Received: from jazz.san.uc.edu for Jeffrey.Nauss@UC.Edu by www.ccl.net (8.7.5/950822.1) id KAA04706; Tue, 18 Jun 1996 10:46:11 -0400 (EDT) Received: from beryllium.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #7238) id <01I61UP0J3WODBGSVO@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Tue, 18 Jun 1996 10:39:11 -0500 (EST) Received: by beryllium.crs.uc.edu (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) for chemistry@www.ccl.net id KAA14158; Tue, 18 Jun 1996 10:39:12 -0400 Date: Tue, 18 Jun 1996 10:39:10 -0400 From: Jeffrey.Nauss@UC.Edu (Jeffrey L. Nauss) Subject: Renner effect? To: chemistry@www.ccl.net Reply-to: Jeffrey.Nauss@UC.EDU Message-id: <9606181039.ZM14156@beryllium.crs.uc.edu> Organization: Dept. Chemistry, University of Cincinnati MIME-version: 1.0 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT One of the professors here came across in a QM text a sentence mentioning the "Renner effect". It appears to be related to the Born-Oppenheimer approximation. However, no one in our Department is familiar with the term or have found a reference for it. If anyone has a reference for this "Renner effect" please forward the information to me. Thanks... -- Jeff Nauss *********************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * *********************************************************************** From keith.refson@earth.ox.ac.uk Tue Jun 18 11:55:07 1996 Received: from earth.ox.ac.uk for keith.refson@earth.ox.ac.uk by www.ccl.net (8.7.5/950822.1) id LAA04945; Tue, 18 Jun 1996 11:10:37 -0400 (EDT) Received: from rahman by earth.ox.ac.uk; Tue, 18 Jun 1996 16:10:30 +0100 Sender: Keith.Refson@earth.ox.ac.uk Message-ID: <31C6C6E4.15FB7483@earth.ox.ac.uk> Date: Tue, 18 Jun 1996 16:10:28 +0100 From: Keith Refson Organization: Department of Earth Sciences, Oxford University X-Mailer: Mozilla 2.0 (X11; I; SunOS 4.1.3_U1 sun4c) MIME-Version: 1.0 To: Darren Andrews CC: chemistry@www.ccl.net Subject: Re: CCL:MD simulations of liquids and electron transfer References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Darren Andrews wrote: > > I am looking for a program that will calculate molecular dynamics for > solvent/solute systems where a reaction (electron transfer) occurs. Is > there a general code for the liquid dynamics bit and is there a standard > way of modelling the reaction? I vaguely recall that Michiel Sprik did some work somewhat similar to this. Try a BIDS search on his name, and you might turn up something. And he and Mike Klein (I think) did some Feynmann path-integral MD on solvation of an electron. sincerely Keith Refson -- ------------------------------------------------------------------------------ | Email : keith@earth.ox.ac.uk | Dr Keith Refson, Dept of Earth Sciences| | TEL(FAX): +44 1865 272026 (272072)| Parks Road, Oxford OX1 3PR, UK | ------------------------------------------------------------------------------ From owner-chemistry@ccl.net Tue Jun 18 12:54:57 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA05341; Tue, 18 Jun 1996 12:02:57 -0400 (EDT) Received: from cat.syr.edu for cmartin@cat.syr.edu by bedrock.ccl.net (8.7.5/950822.1) id MAA07505; Tue, 18 Jun 1996 12:02:55 -0400 (EDT) Received: from serval.cat.syr.edu.syr.edu by cat.syr.edu (4.1/1.0-6/5/90) id AA02067; Tue, 18 Jun 96 12:02:39 EDT Received: by serval.cat.syr.edu.syr.edu (SMI-8.6/SMI-SVR4) id MAA12613; Tue, 18 Jun 1996 12:01:50 -0400 Date: Tue, 18 Jun 1996 12:01:50 -0400 From: cmartin@cat.syr.edu (Charles H. Martin) Message-Id: <199606181601.MAA12613@serval.cat.syr.edu.syr.edu> To: cmartin@cat.syr.edu Cc: chemistry@ccl.net In-Reply-To: <199606180202.WAA08525@serval.cat.syr.edu.syr.edu> (cmartin@cat.syr.edu) Subject: Re: CCL:the relationship between DFT and ab initio Netters, Speaking of accidental postings, I did not mean to send the last message, but since I did ... I am wondering if there is any recent work using the ideas similar to the one presented by Nebset [R. K. Nesbet in JPC entitled "Reference-State Density Functional Theory". [You can chek it out on-line at http://pubs.acs.org in the interactive edition of JPC -- this is way cool, BTW ] on computing Density Functionals from ab initio techniques. I know there are simple cases which can be done exactly, and there is some recent work by Parr on testing some of the assumptions of DFT. Does anyone else know of anything or have an opinion on this topic they would like to share? Since I saw that latest paper by Nebset, I thought it might make for a lively discussion, namely, the relationship between standard ab initio methods and the DFT techniques. Best Regards Chuck martin From sichelj@Umoncton.CA Tue Jun 18 13:54:58 1996 Received: from bosoleil.ci.umoncton.ca for sichelj@Umoncton.CA by www.ccl.net (8.7.5/950822.1) id NAA05823; Tue, 18 Jun 1996 13:47:15 -0400 (EDT) Received: by bosoleil.ci.umoncton.ca (1.37.109.16/16.2) id AA050350111; Tue, 18 Jun 1996 14:48:31 -0300 Date: Tue, 18 Jun 1996 14:48:31 -0300 (ADT) From: "John-M. Sichel" Sender: "John-M. Sichel" Reply-To: "John-M. Sichel" Subject: Re: CCL:Renner effect? To: "Jeffrey L. Nauss" Cc: CCL In-Reply-To: <9606181039.ZM14156@beryllium.crs.uc.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Tue, 18 Jun 1996, Jeffrey L. Nauss wrote: > One of the professors here came across in a QM text a sentence mentioning the > "Renner effect". It appears to be related to the Born-Oppenheimer > approximation. However, no one in our Department is familiar with the term or > have found a reference for it. > > If anyone has a reference for this "Renner effect" please forward the > information to me. Thanks... > -- > Jeff Nauss This is presumably the Renner-Teller effect, an analog of Jahn-Teller for linear molecules. Discussions are given in the standard books by Herzberg: G.Herzberg, Electronic Spectra of Polyatomic Molecules (van Nostrand Reinhold, 1966) = more detailed. G.Herzberg, Spectra and Structure of Free Radicals (Cornell Univ Press, 1971) = briefer. John-M. Sichel Dept. de chimie et biochimie Universite de Moncton Moncton NB, Canada E1A 3E9 Tel: (506-)858-4313 E-mail: SICHELJ@UMONCTON.CA I know you believe you understand what you think I said, but I am not sure you realize that what you heard is not what I meant. (Gaussian92)