Gaussian-based computations in molecular science

Jalbout A., Nazari F., Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.671, pp.1-21, 2004 (SCI-Expanded) identifier identifier

  • 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.