Gaussian-based computations in molecular science
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.671, pp.1-21, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Review
- Volume: 671
- Publication Date: 2004
- Doi Number: 10.1016/s0166-1280(03)00347-6
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.1-21
- Keywords: review article, Gaussian-based methods, development, application, COMPLETE BASIS-SET, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATIONS, ENERGY-ADJUSTED PSEUDOPOTENTIALS, EFFECTIVE CORE POTENTIALS, VALENCE BASIS-SETS, DIFFERENTIAL-OVERLAP TECHNIQUE, COMPACT EFFECTIVE POTENTIALS, TRANSITION-METAL-COMPLEXES, BOND-DISSOCIATION ENERGIES
- Middle East Technical University Affiliated: No
Abstract
A review article of over 300 hundred references describing the background and recent advances in the development and application of Gaussian based methods is presented. (C) 2004 Published by Elsevier B.V.