From chemistry-request@ccl.net Mon Sep 9 05:04:40 1991 Received: from ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA02675; Mon, 9 Sep 91 05:04:37 -0400 Return-Path: chemistry-request@ccl.net Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU with PMDF#10559; Mon, 9 Sep 1991 05:05 EDT Received: by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA02330; Mon, 9 Sep 91 04:31:42 -0400 Received: from ulrik.uio.no by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA02323; Mon, 9 Sep 91 04:31:35 -0400 Received: from kelvin.uio.no by ulrik.uio.no with SMTP id ; Mon, 9 Sep 1991 10:32:38 +0200 Date: Mon, 9 Sep 1991 10:32:33 +0200 From: Ole Swang Subject: multireference ci optimization program? In-Reply-To: GA0205%SIUCVMB.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU's message of Fri, 06 Sep 91 10:23:22 CDT <9109061529.AA16792@oscsunb.ccl.net> Sender: chemistry-request@ccl.net To: GA0205%SIUCVMB.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Cc: chemistry@ccl.net Errors-To: owner-chemistry@ccl.net Message-Id: <9109090832.AAkelvin18248@kelvin.uio.no> X-Envelope-To: jkl@ccl.net Precedence: bulk Status: R I haven't heard about any such program, but would be very interested if something like it exists. One problem about the method would be that the dominant configurations in the MC expansion might change as one moves along the potential energy surface. From chemistry-request@ccl.net Mon Sep 9 12:48:11 1991 Received: by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA10095; Mon, 9 Sep 91 12:37:39 -0400 Received: from xhmeia.caltech.edu by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA10087; Mon, 9 Sep 91 12:37:31 -0400 Date: Mon, 9 Sep 91 09:38:51 PDT From: cgorman@XHMEIA.Caltech.Edu (SHIP O' SHRIMP) Message-Id: <910909093851.b2f@XHMEIA.Caltech.Edu> Subject: Question about MOPAC v5.0 To: chemistry@ccl.net X-St-Vmsmail-To: ST%"CHEMISTRY@ccl.net" Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk Status: R I am trying to get MOPAC v 5.0 (QCPE #455) to perform some geometry optimizations and hyperpolarizability calculations (using the POLAR keyword) on some systems containing sulfur using the AM1 Hamiltonian. The manual claims that AM1 is parametrized for sulfur (p. 3-3), but, when the program runs, I am told that only MNDO parameters are available, that it is dangerous to mix parameters, but that I can specify "PARASOK" and run the calculation anyway. The manual (also on p. 3-3) does mention that if one wants to use Si or P with AM1, one will get this message, but sulfur is supposed to be legal. I hope I am not missing something obvious and bothering the list, but comments, fixes, etc. are requested. I am glad to summarize responses if there are any. Please respond to cgorman@xhmeia.caltech.edu or cgorman@citchem.bitnet. Thanks Chris Gorman From chemistry-request@ccl.net Mon Sep 9 15:25:55 1991 Received: by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA12629; Mon, 9 Sep 91 15:12:19 -0400 Received: from watson.ibm.com by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA12622; Mon, 9 Sep 91 15:12:12 -0400 Message-Id: <9109091912.AA12622@oscsunb.ccl.net> Received: from yktvmz.watson.ibm.com by watson.ibm.com (IBM VM SMTP V2R1) with BSMTP id 6429; Mon, 09 Sep 91 15:13:14 EDT Date: Mon, 9 Sep 91 15:13:13 EDT From: enrico@watson.ibm.com To: chemistry@ccl.net Subject: Classification of chains in proteins Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk Status: R Given a set of phi-psi angles for a series of residues in a protein or polypeptide, which are the ranges of values used to assign a particular structure to the chain (alpha helix, beta sheet, etc.) ? Omar G. Stradella Bitnet: ENRICO@YKTVMZ Internet: enrico@watson.ibm.com From chemistry-request@ccl.net Mon Sep 9 16:06:02 1991 Received: by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA13359; Mon, 9 Sep 91 15:51:25 -0400 Received: from riscsm.scripps.edu by oscsunb.ccl.net (5.64+IDA+kva.1/910613.15) id AA13348; Mon, 9 Sep 91 15:51:11 -0400 Received: from thales.scripps.edu by scripps.edu (5.61/1.34) id AA23399; Mon, 9 Sep 91 12:57:34 -0700 Received: by thales.Scripps.EDU (4.1/SMI-4.1) id AA03137; Mon, 9 Sep 91 12:48:08 PDT Date: Mon, 9 Sep 91 12:48:08 PDT From: raman@scripps.edu (K. Ramnarayan) Message-Id: <9109091948.AA03137@thales.Scripps.EDU> To: chemistry@ccl.net Subject: Exptl. Free Energy Values? Sender: chemistry-request@ccl.net Errors-To: owner-chemistry@ccl.net Precedence: bulk Status: R Hi, I am interested in the experimental values of free energy of solvation(in water) of the following compounds: Methylamine, Ethanol, Tetramethylammonium chloride and ammonium chloride. If someone can point out some relevant literature I would be much obliged. This is for a comparison with my computed 'deltaG' values of transformation in water of: Methylamine to methane Ethanol to ethane tetramethylammonium chloride to ammonium chloride. Many Thanks. raman@scripps.edu