Electronic structure modeling
Trindle, Carl.
Electronic structure modeling connections between theory and software / [electronic resource] : Carl Trindle and Donald Shillady. - Boca Raton, Fla. : CRC Press, 2008. - 504 p.
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.
Mode of access: World Wide Web.
9780849384073 (ebook : PDF)
Electronic structure--Mathematical models.
Electronic books.
Electronic structure modeling connections between theory and software / [electronic resource] : Carl Trindle and Donald Shillady. - Boca Raton, Fla. : CRC Press, 2008. - 504 p.
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.
Mode of access: World Wide Web.
9780849384073 (ebook : PDF)
Electronic structure--Mathematical models.
Electronic books.