Electronic structure modeling : connections between theory and software /
Trindle, Carl
Electronic structure modeling : connections between theory and software / Electronic structure modeling : connections between theory and software [electronic resource] Carl Trindle, Donald Shillady - Boca Raton, FL : CRC Press, c2008 - xviii, 484 p. : ill. ; 25 cm. + 1 CD-ROM
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
0849384060 (alk. paper) 9780849384066 (alk. paper)
Electronic structure--Mathematical models
Electronic structure modeling : connections between theory and software / Electronic structure modeling : connections between theory and software [electronic resource] Carl Trindle, Donald Shillady - Boca Raton, FL : CRC Press, c2008 - xviii, 484 p. : ill. ; 25 cm. + 1 CD-ROM
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
0849384060 (alk. paper) 9780849384066 (alk. paper)
Electronic structure--Mathematical models