------------------------------------------------------------------ SEMINAR OF THE DYNAMICAL SYSTEMS GROUP Institute for Computational Sciences and Informatics -------------------------------------------------------------------- Comments on Gaussian 92, a Molecular Orbital Package for Molecular Electronic Structure Calculations Han Thai Institute for Computational Sciences and Informatics George Mason University Gaussian 92 is a system of programs for performing semiempirical and ab-initio molecular orbital (MO) calculations. It is a further development of previous versions of Gaussian dating back to 1970 and as recent as 1990. Three main topics will be discussed: (1) Types of input and keywords used (2) A couple of quantum mechanical features (SCF and MP2) (3) Basis sets. Monday , December 5 1994 5:30 pm Room 206, Science & Tech. I -------------------------------------------------------------------