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 Minnesota Duluth Home Page
UMD Department of Chemistry Home Page

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© 2004-2005 Victor Nemykin, All Rights Reserved
Comments: vnemykin@d.umn.edu
Last Updated May 20, 2005