From chemistry-request@ccl.net Fri Nov 8 03:23:33 1991 Date: Fri, 8 Nov 91 09:09:53 CET From: dufner@ws05.pc.chemie.th-darmstadt.de (Hagen Dufner) To: chemistry@ccl.net Subject: RE: gaussian list Status: R Hi folks, does anyboy know the e-mail address of the Gaussian list. +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From chemistry-request@ccl.net Fri Nov 8 08:12:52 1991 From: schoeffel@sc.ZIB-Berlin.DE (Schoeffel) Subject: Program to calculate Franck Condon Factors To: chemistry@ccl.net Date: Fri, 8 Nov 91 13:57:16 MET Organization: Konrad-Zuse-Zentrum fuer Informationstechnik Berlin Status: R Operation System: SunOS 4.1 1 X-Mailer: ELM [version 2.3 PL0] I would like to calculate Franck-Condon factors for absorption spectra. Does anybody know about "public domain" programs for 1)fitting of potential energy hypersurfaces (and calculation of derivatives) 2)solution of one-dimensional vibrational schroedinger equation by both variational or numerical approach Thanks in advance -- Klaus Schoeffel Computational Chemist Department of Supercomputing Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (ZIB), Heilbronner Str. 10, D-1000 Berlin 31 ---------------------------------------------------------- PHONE: +49 30 / 89604-144 X.400: C=de;ADMD=dbp;PRMD=zib-berlin;OU=sc;S=Schoeffel BITNET: schoeffel@sc.zib-berlin.dbp.de INTERNET: schoeffel@sc.zib-berlin.de UUCP: unido!sc.zib-berlin.de!schoeffel From chemistry-request@ccl.net Fri Nov 8 10:36:20 1991 Date: Fri, 8 Nov 91 08:21 MST From: SKENNEDY@ccit.arizona.edu Subject: CRYSTAL AND MOLEC DRAWING PROG NEEDED. To: CHEMISTRY@ccl.net Status: R I am desperate in need of a program which is capable of drawing crystals in a three dimensional format, either line or solid (color solid preferred), on an Ms-Dos platform. I have seen a Mac program, called Shape, which will do this given the crystal class, the unit cell parameters, and the indices and central distance for one face of each form; but, have been unsuccessful in finding a Dos version in time. Other desirable features would be options that allow the crystal to be twinned or in grown with another crystal. On the atomic side of things, a program which can draw the atomic structure given a formula and/or other properties would be spectacular. From chemistry-request@ccl.net Fri Nov 8 11:05:20 1991 Date: Fri, 8 Nov 1991 16:50 +0100 From: Pieter Stouten Subject: WHAT IF Distribution List To: chemistry@ccl.net Status: R I post the following announcement of the WHAT IF distribution list on behalf of WHAT IF's author Gerrit Vriend. As of now we have a WHAT IF distribution list up and running. For those who do not know yet what WHAT IF is, in short: WHAT IF is a molecular modelling program with a very large number of options for protein structure analysis, comparison and refinement. It is a database handler, drug design and protein engineering package as well and has interfaces to GRID, GROMOS, ArtPlot, DSSP and several GCG programs. It has special options for NMR and X-ray related work. On top of it all it has a wide range of graphics capabilities. For a more detailed description refer to: G. Vriend (1990). "WHAT IF: A molecular modeling and drug design program." J. Mol. Graph. 8, 52-56. At present almost 100 laboratories world-wide are using WHAT IF on VAX-PS300, E & S workstations and Silicon Graphics workstations. Soon, a version will be available for Bruker computers too. To be added to (or removed from) the WHAT IF distribution list send mail to WHATIF-REQUEST@EMBL-HEIDELBERG.DE. From chemistry-request@ccl.net Fri Nov 8 13:37:33 1991 Date: Fri, 8 Nov 1991 13:23:33 EST From: MOSES@CMCHEM.CHEM.CMU.EDU (D.J. Moses / 412-621-2050) Subject: Gaussian Mailing Lists To: chemistry@ccl.net Status: R --------------------------------------------------------------------- Subject: Gaussian Mailing Lists (both e-mail and regular post) In addition to our regular mailing list, we at Gaussian have assembled an electronic mailing list for those interested in news regarding the Gaussian system of programs. Both mailing lists help us keep users updated on new versions of the program, improvements and enhancements to the program, and upcoming Gaussian workshops and user meetings. We invite any interested parties to subscribe to either or both lists. If you would like to subscribe to the electronic mailing list, please send your e-mail address to moses@gaussian.com. If you would like to subscribe to our regular mailing list (to receive our newsletter, Gaussian NEWS), please include your full mailing address along with your electronic mail address in the e-mail message. We also welcome any comments or suggestions you might have. Sincerely, David J. Moses e-mail to: moses@gaussian.com --------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied. Gaussian is a trademark of Gaussian, Inc. From jkl@ccl.net Fri Nov 8 17:02:33 1991 Date: Fri, 8 Nov 91 17:02:28 -0500 From: jkl@ccl.net To: chemistry@ccl.net Subject: RE: Program to calculate Franck Condon Factors Status: R Forwarding to the list: jkl ---------- Begin Forwarded Message ---------- Message 4: >From DUCHOW@UCRAC1.UCR.EDU Fri Nov 8 15:21:07 1991 Date: Fri, 8 Nov 1991 12:21:28 -0800 (PST) From: DUCHOW@UCRAC1.UCR.EDU (John K. Duchowski) Subject: RE: Program to calculate Franck Condon Factors To: chemistry-request@ccl.net schoeffel@sc.ZIB-Berlin.DE (Schoeffel) writes: > I would like to calculate Franck-Condon factors for absorption spectra. > Does anybody know about "public domain" programs for > > 1)fitting of potential energy hypersurfaces (and calculation of > derivatives) > 2)solution of one-dimensional vibrational schroedinger equation > by both variational or numerical approach Well, I have a much more primitive beast from my grad school days :). It's a two-mode program which calculates Franck-Condon factors, and then the absorption profile for specified number of vibrational levels in the ground and excited electronic states, for which it uses Bioltzmann weighting. The FC factors are obtained from Manneback's recursion relations (Phycica 1955 ?). I used it to calculate absorption profiles of NIR bands of porphyrinic dimers (JACS 1990). It's not very sophisticated but it seems to give correct answers - I also used it to verify absorption profiles of simple polyenes where two modes are required (Kohler, Snow, J. Phys. Chem., 1976). It's written in C and on PCs uses EGA graphics to display the spectrum. The memory limitations on PCs require smaller number of levels to be used. However, same code on a Unix box or a Vax/VMS can easily use ca. 15 levels in all states in both modes. If anyone's interested, I post it to the list. John Duchowski ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Fri Nov 8 22:46:46 1991 Date: Fri, 8 Nov 1991 22:37 EST From: CHAMH@INDSVAX1.INDSTATE.EDU Subject: FC factors and 1D spectrum To: chemistry@ccl.net Status: R In reply the inquiry about synthesizing spectra from one- dimensional potentials, I have FORTRAN programs that do just that. Thus, by starting with arbitrary analytical or numerical one-dimensional potentials, e.g., Morse, 6-12, 6-exp, double minimum, etc. for the lower and upper states, one obtains a set of eigenvalues and eigenvectors for each state. This approach uses a finite-element method to represent the one-dimensional Hamiltonian, which is then diagonalized. Then the ground state is Boltzmann populated and the Franck-Condon matrix is numerically calculated from the eigenvectors. A 'stick' spectrum is than computed using the Condon approximation. My program allows the sticks to be broadened with either a Gaussian or Lorentzian lineshape. As an example of this method, see J.A.C.S., 108, 3907 (1986) for the calculation of the pyramidal-to-planar transition in trimethylamine. Naturally, in the finite element calculation, one has to specify a reduced mass appropriate for the vibration being considered. This is a very simple, yet satisfying utility that can provide valuable insight. Recently I used this method to clculate the vibrational spectra of van der Waals molecules (submitted for publication). If anyone would like to have the code for these programs, I can send same, preferably via ftp (in which case I would need to know the login and guest password information). Alternatively, I could send the code if provided with a floppy disk. The programs run well on VMS, AIX, or even a PC (although the dimension must be reduced). Arthur M. Halpern Department of Chemistry Indiana State University Terre Haute, IN 47809 (812)237-2182 (voice) (812)237-4382 (fax) BITNET CHAMH@INDSVAX1