BookDOI
Methods of Electronic Structure Theory
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TLDR
In this paper, the authors present a method for determining configuration interaction wave functions for the Electronic States of Atoms and Molecules: the Vector Method, which is a general computer program for ab initio calculations.Abstract:
1. Gaussian Basis Sets for Molecular Calculations.- 2. The Floating Spherical Gaussian Orbital Method.- 3. The Multiconfiguration Self-Consistent Field Method.- 4. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree-Fock Wave Functions.- 5. Pair Correlation Theories.- 6. The Method of Configuration Interaction.- 7. The Direct Configuration Interaction Method from Molecular Integrals.- 8. A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of Atoms and Molecules: The Vector Method.- 9. The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules.- 10. POLYATOM: A General Computer Program for Ab Initio Calculations.- 11. Configuration Expansion by Means of Pseudonatural Orbitals.- Author Index.read more
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Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
Willard R. Wadt,P. Jeffrey Hay +1 more
TL;DR: In this article, a consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn.
Journal ArticleDOI
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
TL;DR: In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.
Journal ArticleDOI
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
Michelle Francl,William J. Pietro,Warren J. Hehre,J. Stephen Binkley,Mark S. Gordon,Douglas J. DeFrees,John A. Pople +6 more
TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.
Journal ArticleDOI
Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
TL;DR: In this paper, Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations for boron-neon atoms through neon and xenon.