From terry@wag.caltech.edu Wed Mar 23 01:43:54 1994 Received: from sgi1 for terry@wag.caltech.edu by www.ccl.net (8.6.4/930601.1506) id BAA28288; Wed, 23 Mar 1994 01:02:38 -0500 Received: by sgi1 id AA04901 (931110.SGI/IDA-1.4.4); Tue, 22 Mar 94 22:02:36 -0800 Date: Tue, 22 Mar 94 22:02:36 -0800 From: "Terry R. Coley" Message-Id: <9403230602.AA04901@sgi1> To: chemistry@ccl.net Subject: seeking peak identification/fitting software I would apreciate pointers to publically available software which can perform background subtraction, peak separations, and peak integrations on some UV/Vis absorbance spectra we have collected. We do not need peak assignments. I will summarize to the network. Thank you. - Terry Terry R. Coley, Ph.D. terry@wag.caltech.edu 818-395-2723 Caltech, M/S 139-74 Pasadena, CA 91125 From DSMITH@uoft02.utoledo.edu Wed Mar 23 12:43:59 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id MAA05353; Wed, 23 Mar 1994 12:26:04 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HAB7TSNEN400018K@UOFT02.UTOLEDO.EDU>; Wed, 23 Mar 1994 12:21:48 EST Date: Wed, 23 Mar 1994 12:21:48 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: energy partitioning question To: chemistry@ccl.net Message-id: <01HAB7TSNOAA00018K@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Can someone provide me with the references to the original paper(s) by Morokuma which describe how to partition energy into its component terms, such as dispersion, electrostatic, etc.? Also, if anyone is aware of this method being applied to hydrogen bonds or hydrogen bonding systems, please forward those references as well. I would appreciate it. Doug Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From CHAKRAVO@ucs.indiana.edu Wed Mar 23 13:44:16 1994 Received: from PO3.indiana.edu for CHAKRAVO@ucs.indiana.edu by www.ccl.net (8.6.4/930601.1506) id MAA05456; Wed, 23 Mar 1994 12:44:55 -0500 Message-Id: <199403231744.MAA05456@www.ccl.net> Received: from LOCAL:.prism.DECnet by PO3.Indiana.EDU; id AA01457 (5.65c+jsm/2.5.1jsm); Wed, 23 Mar 1994 12:37:13 -0500 Date: Wed, 23 Mar 94 12:43:43 EST From: Subhas Chakravorty X-To: PO%"chemistry@ccl.net" Subject: RS6000 bug To: chemistry@ccl.net I wonder if someone has encountered the following problem while writing using : WRITE(21)(H(I),I=1,7000000) where H = D.precision I encounter a illegal instruction at 0X0 .....et etc on the IBM RS6000 I wonder if there is a maximum limit to the size of the unformated individual record size. If there is what is it ? Is there a way to increase it ? Thanks Subhas Chakravorty ------------------- Please Note : This happens in case of large programs where virtual memory is used extensively total size = 200Mbytes. From SBOESCH@aardvark.ucs.uoknor.edu Wed Mar 23 15:44:04 1994 Received: from aardvark.ucs.uoknor.edu for SBOESCH@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id OAA06714; Wed, 23 Mar 1994 14:47:21 -0500 From: Message-Id: <199403231947.OAA06714@www.ccl.net> Date: Wed, 23 Mar 94 13:48 CST Subject: slater exchange functional for g92 To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, Could anyone tell me what the form for the Slater Exchange Functional used by Gaussian 92? Exactly what are the differences between the Slater Functional and the Xalpha functional? Any replies would be appreciated. Send reply to SBOESCH@aardvark.ucs.uoknor.edu Thanks in advance. Scott Boesch Department of Chemistry & Biochemistry University of Oklahoma From zhang@mercury.chem.utah.edu Wed Mar 23 17:44:02 1994 Received: from CHEMISTRY.CHEM.UTAH.EDU for zhang@mercury.chem.utah.edu by www.ccl.net (8.6.4/930601.1506) id QAA07785; Wed, 23 Mar 1994 16:47:59 -0500 Received: from mercury.chem.utah.edu by CHEMISTRY.CHEM.UTAH.EDU with SMTP; Wed, 23 Mar 1994 14:47:52 -0700 (MST) Received: by mercury.chem.utah.edu (AIX 3.2/UCB 5.64/4.03) id AA34739; Wed, 23 Mar 1994 14:47:50 -0700 Date: Wed, 23 Mar 1994 14:47:50 -0700 From: zhang@mercury.chem.utah.edu (Qi Zhang) Message-Id: <9403232147.AA34739@mercury.chem.utah.edu> To: DSMITH@uoft02.utoledo.edu, chemistry@ccl.net Subject: Re: CCL:energy partitioning question Yes, this method has been applied to hydrogen bonding systems, such as H2O...H, and H2O...H2, etc. The results has been published by Q. Zhang, L. Chenyang, Y. Ma, F. Fish, M. M. Szczesniak and V. Buch, J. Chem. Phys. 96(8), 1992 (6039-6047). You may find more references there. Hope this help. Q. Zhang, Ph.D. From m10!frisch@uunet.UU.NET Wed Mar 23 17:46:39 1994 Received: from relay1.UU.NET for m10!frisch@uunet.UU.NET by www.ccl.net (8.6.4/930601.1506) id RAA08122; Wed, 23 Mar 1994 17:12:42 -0500 Received: from uucp1.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwing22709; Wed, 23 Mar 94 17:12:32 -0500 Message-Id: <9403232212.AAwing22709@relay1.UU.NET> Received: from m10.UUCP by uucp1.uu.net with UUCP/RMAIL ; Wed, 23 Mar 1994 17:12:33 -0500 Received: by m10.gaussian.com; Wed, 23 Mar 94 17:08:43 EST Date: Wed, 23 Mar 94 17:08:43 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: CCL:slater exchange functional for g92 To: chemistry@ccl.net In-Reply-To: , Wed, 23 Mar 94 13:48 CST Scott Boesch asked Dear Netters, Could anyone tell me what the form for the Slater Exchange Functional used by Gaussian 92? Exactly what are the differences between the Slater Functional and the Xalpha functional? Both use Rho^(4/3). Hartree-Fock-Slater uses the theoretical value of 2/3 for the coefficient in front while Xalpha requests the commonly used empirical value of 0.7 Mike Frisch Gaussian, Inc. ------- From slee@ccl.net Wed Mar 23 23:44:06 1994 Received: from seraph.uunet.ca for slee@ccl.net by www.ccl.net (8.6.4/930601.1506) id XAA10179; Wed, 23 Mar 1994 23:28:36 -0500 Received: from hyper by mail.uunet.ca with UUCP id <101451(4)>; Wed, 23 Mar 1994 23:27:52 -0500 Received: by hyper.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA28131; Wed, 23 Mar 94 22:04:36 -0500 From: slee@ccl.net (Thomas Slee) Message-Id: <9403240304.AA28131@hyper.hyper.com> Subject: 2nd Order JT References To: chemistry@ccl.net Date: Wed, 23 Mar 1994 22:04:35 -0500 X-Mailer: ELM [version 2.3 PL9] Dear CCL folks, Looking through the recent discussion of the origin of the pseudo, or 2nd order, Jahn Teller effect, I did not see any mention of what I understand to be the original derivation of this effect (though close in time to Dr. Hobey's reference, so maybe there is more than one "original" reference, as not infrequently happens). Richard Bader derived the 2nd order effect, and applied it to the symmetries of equilibrium geometries as well as to dissociative pathways for unimolecular reactions, in two papers: R. F. W. Bader, Mol. Phys., 1960, 3, 137 R. F. W. Bader, Can. J. Chem., 1962, 40, 1164. This work is discussed along with others in a fairly chronologically oriented account by R. G. Pearson in his book "Symmetry Rules for Chemical Reactions", Wiley, 1976. Tom Slee