Ab initio methods in quantum chemistry
Author(s)
Bibliographic Information
Ab initio methods in quantum chemistry
(Advances in chemical physics / edited by I. Prigogine and Stuart A. Rice, v. 67 ; v. 69)
Wiley, c1987
- pt. 1
- pt. 2
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"A Wiley-Interscience publication."
Includes index
Description and Table of Contents
- Volume
-
pt. 1 ISBN 9780471909002
Description
Table of Contents
- Excited State Potentials
- Molecular Property Derivatives
- Transition Structure Computations and their Analysis
- Optimization of Equilibrium Geometries and Transition Structures
- Relativistic Quantum Chemistry
- Effective Hamiltonians and Pseudo Operators as Tools of Rigorous Modelization
- Molecular Calculations with the Density Functional Formalism
- Basic Sets
- The Coupled Pair Approximation.
- Volume
-
pt. 2 ISBN 9780471909019
Description
Table of Contents
- Matrix Formulated Direct MCSCF and MCSCF CI Methods
- The MCSCF Method
- Propagator Methods
- Analytical Derivative Methods in Quantum Chemistry
- Symmetry and Degeneracy in X and Density Functional Theory
- Modern Valence Bond Theory
- The Complete Active Space (CAS) SCF Method and its Applications in Electronic Structure Calculations
- Transition Metal Atoms and Dimers
- Weakly Bonded Systems.
by "Nielsen BookData"