Getting started with Spartan / Wavefunction Inc.

Content

A Introduction

B Tutorials
For Windows
1 W Basic operations
2 W Acrylonitrile : Building an organic Molecule
3 W Sulfur Tetrafluoride: Building an inorganic Molecule
4 W Infrared Spectrum of Acetone
etc.

For Macintosh
1M Basic Operations
2M Acrylonitrile: Building an inorganic Molecule
3M Sulfur Tetrafluoride: Building an inorganic Molecule
4M Infrared Spectrum of Acetone
etc.

C Essays
1. Potential Energy surfaces
One dimensional Energy surfaces
Many dimensional energy surface
2 Theoretical Models
The Schrodinger equation
Hartree-fock Molecular Orbital Models
Semi-empirical molecular orbital models
Molecular mechanics models
3 Choosing a theoretical Model
In terms of tasks
In terms of models
4 Total energies and thermodynamics and Kinetic data
5 Finding and verifying equilibrium and transition state geometries
6 Interpreting conformational preferences
etc.

D" Hands-on " Activities
1 How big are Atoms and Molecules ?
2 The changing nature of Hydrogen
3 Too few electrons
4 Too many electrons
5 Removing and adding electrons
6 Water
etc.

E. Common terms and acronyms


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