Electronic structure modeling : connections between theory and software /
Trindle, Carl.
Shillady, Donald.
Boca Raton, Fla. ; London : CRC Press,
c2008.
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: coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo 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.
Electronic structure