Gaussian and GaussView Computation and Visualization Notes Page

Table of Contents:

Introduction

Single point calculation & orbital visualization Lab

Geometry Optimization Lab

Localization of transition states Lab

IR & Raman spectra calculation & visualization Lab

Comparison of energies for different spin states in transition-metal complex Lab

Calculation of the vertical excitation energies Lab

Calculation of NMR shifts Lab

Calculation of EPR & Mossbauer parameters Lab

Calculation of solvatochromic effect in transition-metal complex Lab

Useful Links:

Gaussian

HyperChem

GAMESS

Spartan

ADF

VMOdes

Gaussian Basis Sets Library

Computational Chemistry Programs Library

Chemistry Software on the Web

University of Manitoba
Department of Chemistry Home Page

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© 2004-2017 Victor Nemykin, All Rights Reserved
Last Updated October 02, 2017