From jochen@amiga.chemie.uni-konstanz.de Sun Feb 4 13:10:13 1996 Received: from amiga.chemie.uni-konstanz.de for jochen@amiga.chemie.uni-konstanz.de by www.ccl.net (8.6.10/950822.1) id NAA06049; Sun, 4 Feb 1996 13:02:35 -0500 Received: (from jochen@localhost) by amiga.chemie.uni-konstanz.de (8.6.12/8.6.9) id TAA30522 for CHEMISTRY@www.ccl.net; Sun, 4 Feb 1996 19:14:14 +0100 From: Jochen Buehler Message-Id: <199602041814.TAA30522@amiga.chemie.uni-konstanz.de> Subject: G94: chkmove quite memory-hungry To: CHEMISTRY@www.ccl.net Date: Sun, 4 Feb 1996 19:14:14 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 734 Dear Netters, A question to the Gaussian Users out there... : I'm searching for a way to transport Gaussian94 checkpoint files from a SGI PowerChallenge (IRIX 6.x) to a Cray XMP (running Unicos 8.x). Unfortunately the utility for this purpose included with Gaussian94 (chkmove) requires twice the amount of hog-memory available on the cray system. Limiting the memory via NQS-parameters didn't work. Now, shouldn't it be possible to convert a 9 meg .chk File in 1 GB of memory ? If somebody could shed some light on this... Any help greatly appreciated Jochen -- Jochen Buehler - SGIClu SysAdmin - Fak. fuer Chemie - Uni Konstanz jochen@amiga.chemie.uni-konstanz.de buehler@sgiclu.chemie.uni-konstanz.de From shenderm@u.Arizona.EDU Sun Feb 4 14:25:14 1996 Received: from aruba.ccit.arizona.edu for shenderm@u.Arizona.EDU by www.ccl.net (8.6.10/950822.1) id OAA06612; Sun, 4 Feb 1996 14:16:50 -0500 Received: (from shenderm@localhost) by aruba.ccit.arizona.edu (8.6.12/8.6.12) id MAA100849; Sun, 4 Feb 1996 12:20:26 -0700 Date: Sun, 4 Feb 1996 12:20:25 -0700 (MST) From: Mark D Shenderovich X-Sender: shenderm@aruba.ccit.arizona.edu To: John Kuszewski cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:MC moveset rules In-Reply-To: <9602022143.AA00709@spasm.niddk.nih.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 2 Feb 1996, John Kuszewski wrote: > Hi, > > I'd like to do some monte carlo simulations of proteins. > All the P-chem books I've found say that you have a lot > of latitude in choosing movesets for MC simulations. > Dear John, "Some Monte Carl for proteins" is too general. There is a lot of protocols for MC simulations for macromolecules, although I don't know a good review on this subject and would appreciate netters for giving us a reference. Anyway, a chice of appropriate protocol depends on your particular problem. If you clarify your problem, we can discuss it further. Sincerely, Mark Shenderovich Dept. of Chemistry, University of Arizona e-mail: shenderm@u.arizona.edu From badnhoop@thchem.siu.edu Sun Feb 4 15:55:15 1996 Received: from aux.science.siu.edu for badnhoop@thchem.siu.edu by www.ccl.net (8.6.10/950822.1) id PAA07407; Sun, 4 Feb 1996 15:53:55 -0500 From: Received: from risky2.thchem.siu.edu (risky2.thchem.siu.edu [131.230.89.12]) by aux.science.siu.edu (8.6.9/A/UX 3.1.1 COS 1.6) with SMTP id OAA02176 for ; Sun, 4 Feb 1996 14:54:27 -0600 Received: by risky2.thchem.siu.edu (AIX 4.1/UCB 5.64/4.03r1) id AA10810; Sun, 4 Feb 1996 14:45:57 -0600 Date: Sun, 4 Feb 1996 14:45:57 -0600 Message-Id: <9602042045.AA10810@risky2.thchem.siu.edu> To: chemistry@www.ccl.net Subject: CIS optimizations in G92/G94 I am doing some excited state optimizations using CIS (CI-singles) in Gaussian 92 and 94. In the section where the CIS energy is calculated, the vertical transition energy as well as the most important contributing MOs are listed. For example, when I optimized the 2nd excited state for a system: CIS WAVEFUNCTION SYMMETRY COULD NOT BE DETERMINED Excited State 1: Singlet-?Sym 5.4132 eV 229.04 nm f=0.0001 16 -> 18 -.63415 16 -> 23 .12012 16 -> 26 .23947 CIS WAVEFUNCTION SYMMETRY COULD NOT BE DETERMINED Excited State 2: Singlet-?Sym 6.7068 eV 184.86 nm f=0.0004 14 -> 17 -.62208 14 -> 23 .14637 16 -> 17 .24028 This State for optimization and/or second-order correction: Total Energy, E(Cis) = -227.841238416 Copying the Cisingles density for this state as the 1-particle RhoCI density. The optimization proceeded smoothly with the energy monotonically decreasing, but over the course of the optimization, the character of the state (in terms of which MOs contributed) changed to: CIS WAVEFUNCTION SYMMETRY COULD NOT BE DETERMINED Excited State 1: Singlet-?Sym 6.9558 eV 178.24 nm f=0.0004 13 -> 17 .21977 14 -> 17 -.60807 14 -> 22 .11198 14 -> 24 -.10715 15 -> 17 -.20644 CIS WAVEFUNCTION SYMMETRY COULD NOT BE DETERMINED Excited State 2: Singlet-?Sym 4.3181 eV 287.12 nm f=0.0012 16 -> 18 .65217 16 -> 25 -.12217 16 -> 26 -.15125 This State for optimization and/or second-order correction: Total Energy, E(Cis) = -227.902833782 Copying the Cisingles density for this state as the 1-particle RhoCI density. In many cases higher excited states collapsed to the same state whose major contibutor is the 16 -> 18 state. For some states, such a change in the character of the state was abrupt and signalled that the optimi- zation had moved onto the wrong excited state surface. Or else the energy suddenly jumped to a higher value, an obvious sign of this. In others the change was smooth, e.g. above, where the 14 -> 17 contribu- tion gradually decreased, and the 16 -> 18 state increased, indicating significant MO mixing. In some cases when an abrupt change occurred, I stopped the calculation at that point and restarted the optimization on the root state with mostly 14 -> 17 character above), and the optimi- zation finished keeping this same MO character. The resulting geometry was consistent with shifts in the electron density in the vertical excitation (e.g. excitations out of the pi or into the pi* caused the bond to lengthen, excitations into a sigmaCH* led to dissociation of the hydrogen). In other cases attempts to follow the MO character failed because repeatedly it would not even get 2 steps before collapsing into a state with totally different MO contributions. My question is: If I am simulating the process of vertical excitation followed by relaxation (or dissociation) using the CIS method, is it more realistic, i.e. what actually happens experimentally, to follow the CIS optimization of a state through to the end even if the contri- buting MOs change, or to keep the same MO character, and switch to optimizing the geometry using another root? I believe I have been using good judgment in my work so far, but would welcome other per- spectives. Jay Badenhoop Department of Chemistry and Biochemistry Southern Illinois University at Carbondale badnhoop@thchem.siu.edu From uko@ufark2.chem.ufl.edu Sun Feb 4 17:25:17 1996 Received: from nervm.nerdc.ufl.edu for uko@ufark2.chem.ufl.edu by www.ccl.net (8.6.10/950822.1) id RAA07914; Sun, 4 Feb 1996 17:19:07 -0500 Received: from ufark2.chem.ufl.edu by nervm.nerdc.ufl.edu (IBM VM SMTP V2R3) with TCP; Sun, 04 Feb 96 17:19:05 EST Received: by ufark2.chem.ufl.edu (AIX 3.2/UCB 5.64/4.03) id AA20121; Sun, 4 Feb 1996 17:23:40 -0500 From: uko@ufark2.chem.ufl.edu (Uko Maran) Message-Id: <9602042223.AA20121@ufark2.chem.ufl.edu> Subject: KIE calculations To: chemistry@www.ccl.net Date: Sun, 4 Feb 1996 17:23:39 -0500 (EST) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 371 Dear Netters, Can anyone out there point to some program to calculate kinetic isotope effect (KIE) from the semiempirical FORCE calculations or ab initio calculations? Please send e-mail directly to me and I will send summary to the list. Thanks in advance and also after, Uko Maran. -- Department of Chemistry University of Florida e-mail: uko@ufark2.chem.ufl.edu From amasunov@shiva.Hunter.CUNY.EDU Sun Feb 4 19:55:19 1996 Received: from hcrelay.hunter.cuny.edu for amasunov@shiva.Hunter.CUNY.EDU by www.ccl.net (8.6.10/950822.1) id TAA08654; Sun, 4 Feb 1996 19:44:17 -0500 Received: from shiva.hunter.cuny.edu (amasunov@shiva.hunter.cuny.edu [146.95.128.96]) by hcrelay.hunter.cuny.edu (8.6.12/george0995) with SMTP id TAA25377; Sun, 4 Feb 1996 19:48:36 -0500 Date: Sun, 4 Feb 1996 19:45:04 -0500 (EST) From: Artem Masunov To: Computational Chemistry List cc: Artem Masunov Subject: Anharmonic Vibrations Software Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am looking for software to solve (multidimensional) vibrational Schroedinger equation. Gaussian94 apply harmonic model and just warns you it is incorrect for soft modes, but what is correct? I can calculate accurate PES, but how to get frequencies and zero-point vibrational levels for these selected vibrations (in my case they have double-well shape)? Another problem - how to get vibrational modes expressed in internal (not cartesian) coordinates? If you know any freeware/shareware please email me, I'll summarize. Thank you, Artem __ _________ / \ / _ _ \ Artem Masunov, mailto: amasunov@shiva.hunter.cuny.edu / \\ \\ \\ \ Chemistry Department, Hunter College / /\ \\ \\ \\ \ City University of New York / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 /__/\__/\__\\__\\__\\__\ Tel: (212) 725-0317, Fax: (212) 772-5332 \__\/ \/__//__//__//__/