Electronic structure modeling
Subtitle: connections between theory and software
By: Carl Trindle and Donald Shillady.
Contributors: Shillady, Donald.
Publisher: CRC Press
Published: 2008
Place of publication: Boca Raton, FL
Language: eng
ISBN-13: 9780849384066
Subjects: Electronic structure -- Mathematical models
Notes: Includes bibliographical references and index.
Table of contents: title: One-dimensional quantum mechanics, a short review; title: Matrices, representations, and electronic structure modeling; title: Methods of approximation and the SCF method; title: Gaussian lobe basis sets; title: A very simple MO program; title: Geometry optimization and vibrational frequencies by SCF; title: Configuration interaction and potential curves; title: Perturbation theory; title: Highly accurate methods; title: Modeling the Coulomb hole; title: Density functional theory; title: Calculation of nuclear magnetic resonance shielding/shifts; title: The representation of electronically excited states; title: Circular dichroism and optical rotatory dispersion.