From jkl@ccl.net Thu Nov 7 10:40:38 1991 Date: Thu, 7 Nov 91 10:40:34 -0500 From: jkl@ccl.net To: chemistry@ccl.net Subject: Re: MNDOC Status: R Forwarding the message to the list. jkl ---------- Begin Forwarded Message ---------- >From bbesler@ouchem.chem.oakland.edu Wed Nov 6 10:39:09 1991 Date: Wed, 6 Nov 91 10:39:08 -0500 From: bbesler@ouchem.chem.oakland.edu (Brent H. Besler) To: chemistry-request@ccl.net Subject: MNDOC As I understand it Walter Thiel's MNDOC program used a HUMO-LUMO CI to develop a new parameterization for MNDO for H,C,N, and O. Does anyone know of the journal reference where the MNDOC parameters were published. It should be possible to tranfer these into Mopac 6.0 and get the same results as the MNDOC code, if the same size CI is used. ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Thu Nov 7 12:07:59 1991 Date: Thu, 7 Nov 91 11:50:41 -0500 From: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Status: R The MNDOC reference is W. Thiel, JACS 103, 1413, 1420, 1425 (1981). As a matter of fact, they used Epstein-Nesbet form of the second-order perturbation theory instead of simple CI. By the way, there is a recent paper in which MNDOC is compared with high level ab initio methods for excited state calculations. The results are comptiable. Ya-Jun Zheng From chemistry-request@ccl.net Thu Nov 7 12:09:40 1991 Date: Thu, 07 Nov 91 11:56:28 EST From: "Janet Del Bene" To: chemistry@ccl.net Subject: Experimental zero-point energies Status: R We are interested in obtaining accurate experimental zero-point energies for polyatomic molecules, particularly hydrocarbons. We are not asking for estimates obtained from (1/2) x fundamental frequencies, but for more accurate data which take anharmonicity into account. If you have such data, please send it to us, together with an appropriate reference. We will summarize the responses for those interested. We have experimental zero-point energies for the following molecules: CH4, C2H2, C2H4, C2H6, C3H8 (propane), and H2O. Thank you for your help. Janet E. Del Bene FR042008@YSUB From chemistry-request@ccl.net Thu Nov 7 13:00:38 1991 Date: Thu, 7 Nov 91 12:51:14 -0500 From: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Status: R The reference is M. Klessinger, T. Potter, Ch. v. Wullen, Theore. Chim. Acta (1991) 80, 1-17. Ya-Jun Zheng From chemistry-request@ccl.net Thu Nov 7 14:42:58 1991 Date: 7-NOV-1991 14:31:55.99 From: Joe Ochterski Subject: ChemistryViewer on RS6000 To: CHEMISTRY@ccl.net Organization: Wesleyan University Chemistry Dept. Status: R Date: Thu, 7 Nov 91 12:07 EST From: PMDF Mail Server Subject: Undeliverable mail To: JOCHTERSKI@EAGLE.WESLEYAN.EDU The message could not be delivered to: Addressee: chemistry-request@ccl.net Reason: Illegal host/domain name found. ---------------------------------------- Date: 7-NOV-1991 11:45:29.46 From: Joe Ochterski Subject: AVS Chemistry viewer on RS6000 To: chemistry-request@ccl.net Organization: Wesleyan University Chemistry Dept. Hi... We would like to run AVS ChemistryViewer on our RS6000(550). Our question is: What graphics adapter do we need to run this, and how well does it work? Has anyone gotten this to work successfully? What would your wish-list adapter be (have-been)? If there is interest, I can summarize here or individually. Thanks.. Joe Ochterski ----------------------------------------------------------------------------- US Mail: 617 High Street, 2nd Floor Box Chemistry Middletown CT 06457 Wesleyan University Middletown CT O6457 Home: (203)-347-7531 Office: (203)-347-9411 x2635 (203)-344-8544 x2635 (TouchTone only) Bitnet: JOCHTERSKI%WESLEYAN.BITNET Internet: JOCHTERSKI@EAGLE.WESLEYAN.EDU ---------------------------------------------------------------------------- From chemistry-request@ccl.net Fri Nov 8 12:27:39 1991 Date: Fri, 8 Nov 1991 10:16 EST From: IRIKURA@ENH.NIST.GOV Subject: One-dimensional vibrational Schroedinger equation To: chemistry@ccl.net Status: R A delightfully easy method for solving the equation (for arbitrary potential, bound states) is given by the following. C. C. Marston and G. G. Balint-Kurti, "The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions," J. Chem. Phys. 91(6), 3571-3576 (1989). Karl Irikura