This page has been developed to give a brief overview of computational chemistry and how it is implemented on a daily basis in our research. There are four subsections from this page: an introduction, a page on software, some literature sources, and a glossary of terms (which includes select in-depth articles on various topics).
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1 Introduction |
1.1 - What is computational chemistry? 1.2 - The Schrödinger equation 1.3 - Various methodologies 1.4 - Basis sets |
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2 Software |
2.1 - Gaussian 98/03 2.2 - Molpro 2002.6 2.3 - GAMESS 2.4 - Dalton & DIRAC04 2.5 - NWChem 4.1 |
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3 Literature |
3.1 - Scientific journals 3.2 - Books |
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4 Glossary |
4.1 - Index of terms 4.2 - Conversion chart and physical constants 4.3 - Character tables 4.4 - The Hartree-Fock method 4.5 - Configuration interaction |
| © 2005 BPP and the Wilson Research Group | Updated June 2005 |
