Methods of Electronic Structure Theory [E-Book] / edited by Henry F. Schaefer.
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragma...
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Full text |
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Personal Name(s): | Schaefer, Henry F., editor |
Imprint: |
Boston, MA :
Springer,
1977
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Physical Description: |
XX, 462 p. online resource. |
Note: |
englisch |
ISBN: |
9781475708875 |
DOI: |
10.1007/978-1-4757-0887-5 |
Series Title: |
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Modern Theoretical Chemistry ;
3 |
Subject (LOC): |
- 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.