Electronic structure modeling [electronic resource] : connections between theory and software / Carl Trindle and Donald Shillady.

Includes bibliographical references and index.

One-dimensional quantum mechanics, a short review -- Matrices, representations, and electronic structure modeling -- Methods of approximation and the SCF method -- Gaussian lobe basis sets -- A very simple MO program -- Geometry optimization and vibrational frequencies by SCF -- Configuration interaction and potential curves -- Perturbation theory -- Highly accurate methods -- Modeling the Coulomb hole -- Density functional theory -- Calculation of nuclear magnetic resonance shielding/shifts -- The representation of electronically excited states -- Circular dichroism and optical rotatory dispersion.

Also available in print edition. CRC Press (http://www.crcpress.com)

Mode of access: World Wide Web.