(DURIP94) Interactive Graphics for Electronic Structure Theory.

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.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 1995
Accession Number
ADA310045

Entities

People

  • Mark S. Gordon

Organizations

  • Iowa State University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Chemistry
  • Classification
  • Computers
  • Electronic Structure Theory
  • Energy
  • Graphics
  • High Energy
  • Interactive Graphics
  • Potential Energy
  • Quantum Chemistry
  • Security
  • Silicon Carbide
  • Simulations
  • Supercomputers

Fields of Study

  • Physics

Readers

  • Database Systems and Applications
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Quantum Computing
  • Space