© 1999 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - FS99

Specific, Online and Hands-On Exercises

Specific Exercise Materials

Geometry definition by way of internal coordinates.
Analytical properties of a Morse-type function etc.
Local and Global Minima etc.
Theoretical Level Dependency
WS98: Dipole Moment of Carbonmonoxide

Online Materials

Know your Greek Symbols: Zeta
The IRC Path of SN2(HO-anion,MeCl): IRC Path, Data, VRML World.
The Hammond Postulate illustrated: H-Abstractions from Methane
A collection of world wide web resources on Atomic Orbitals.
Nancy Vosnidou's Mathematica plots of hydrogenic, Slater, and Gaussian radial functions for 1s - 3d and her Overview of Pre-Exponential Functions of the radial functions of hydrogenic orbitals.
The Gaussian Basis Set Library at EMSL

Hands-on Exercises

Water Optimization at 6-31G**: Data and Log files.
Water Frequency Calculation at 6-31G**: Data and Log files.