Accession Number : ADA310045

Title :   (DURIP94) Interactive Graphics for Electronic Structure Theory.

Descriptive Note : Final rept. 1 Jan-31 Dec 95,

Corporate Author : IOWA STATE UNIV AMES DEPT OF CHEMISTRY

Personal Author(s) : Gordon, Mark S.

PDF Url : ADA310045

Report Date : DEC 1995

Pagination or Media Count : 2

Abstract : We have developed a graphics interface for our electronic structure program GAMESS. This graphics interface is called MacMolPlt. Its primary function is as a 'back-end' interface, meaning that it is used primarily to interpret the results obtained by the quantum chemistry calculations using GAMESS. For example, we can make animations of computed vibrational frequencies, we can animate reaction paths that take a reacting system from reactants through transition state to products, and (using a new feature in GAME SS) we are able animate classical trajectory simulations. The most recent addition to this program is the ability to visualize orbitals. Very recently, we have developed a graphical front end for GAMESS, which provides the ability to construct input using a menu. These graphical capabilities greatly enhance our ability to interface with and understand the results obtained using our local SP2 and the much larger SP2 at the Maui Supercomputer Center.

Descriptors :   *QUANTUM CHEMISTRY, *MOLECULAR VIBRATION, COMPUTERIZED SIMULATION, FREQUENCY, INTERFACES, THEORY, MOLECULAR STRUCTURE, INTERACTIVE GRAPHICS, SUPERCOMPUTERS.

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE