Electronic Structure Modeling: Connections Between Theory and Software, 1st Edition (e-Book) book cover

Electronic Structure Modeling

Connections Between Theory and Software, 1st Edition

By Carl Trindle, Donald Shillady

CRC Press

504 pages

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pub: 2008-05-28
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Description

Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The t

Table of Contents

Brief Conceptual History. Exactly Soluble Model Problems. The H Atom and Perturbations in the Basis of Eigenfunctions. Many Electron Atoms. Roothaan Equations for SCF-LCAO. Geometry Optimization. Properties Interpretable as Derivatives and Optimization Methods. Configuration Mixing for Be Atom. Excited States Represented in the Space of Single Excitations. CAS Methods. Overview of Quantum Monte Carlo Methods. Circular Dichroism, Optical Rotation and Magnetic Circular Dichroism Calculations for Organic Molecules. Coupled Pair and Coupled Cluster Methods. Density Functional Theory. Recent Advances in DFT Functionals. Improved Methods for Excited States, Open Shells, and Other Difficult Cases. Prospects, Pitfalls, and Opportunities in Electronic Structure Modeling.

Subject Categories

BISAC Subject Codes/Headings:
SCI013000
SCIENCE / Chemistry / General
SCI013050
SCIENCE / Chemistry / Physical & Theoretical