ARL MSRC Performance Case Studies Repository
Application Program

Gaussian 98

Abstract

Gaussian 98 is the latest in the Gaussian series of electronic structure programs. It is designed to model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics. Theoretical chemists can use Gaussian 98 to perform basic research in established and emerging areas of chemical interest. Experimental chemists can use it to study molecules and reactions of definite or potential interest, including both stable species and those compounds which are difficult or impossible to observe experimentally (short-lived intermediates, transition structures and so on). Gaussian 98 can predict energies, molecular structures, vibrational frequencies and numerous molecular properties for systems in the gas phase and in solution, and it can model both their ground state and excited states. Chemists can apply these fundamental results to their own investigations, using Gaussian 98 to explore chemical phenomena like substituent effects, reaction mechanisms and electronic transitions.

Cost

http://www.gaussian.com/g98price.htm

DateOfInformation

Thr Dec 3 15:55:13 1998

Domain

Computational Chemistry and Materials (CCM)

Keyword

ab initio electronic structure property

TargetEnvironment

http://www.gaussian.com/versions.htm

Webpage

http://www.gaussian.com/

ContactIs

Gaussian, Inc.

Author(s)

Gaussian, Inc.

browne@cs.utk.edu