gview指导.pdfVIP

Introduction to GaussView and Gaussian Benjamin J. Lynch blynch@ help@ • Description of Both Programs • How to Create Input Files (with GaussView) • How to Submit Calculations • How to Visualize Output Description • Input • Submit • Visualize Gaussian 03: an electronic structure package capable of predicting many properties of atoms, molecules, and reactive systems e.g. • Energies • Structures • Vibrational frequencies utilizing ab initio, density functional theory, semi-empirical, molecular mechanics, and hybrid methods. Description • Input • Submit • Visualize GaussView: graphical interface for Gaussian 03 • build molecules or reactive systems • setup Gaussian 03 input files • graphically examine results Description • Input • Submit • Visualize GaussView Visualization Input/Output Text Files Gaussian03 Electronic Structure Calculations Description • Input • Submit • Visualize Calculations with Gaussian Description • Input • Submit • Visualize Types of Calculations • single point energy and properties (electron density, dipole moment, …)