/LC.GIF&client=easterncarolinaedu)
Electronic structure modeling : connections between theory and software / Carl Trindle, Donald Shillady.
| Author/creator | Trindle, Carl |
| Other author | Shillady, Donald. |
| Format | Book |
| Publication Info | Boca Raton, FL : CRC Press, ©2008. |
| Description | xviii, 484 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.) |
| Subjects |
| Contents | 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. |
| Bibliography note | Includes bibliographical references and index. |
| LCCN | 2008010876 |
| ISBN | 9780849384066 (alk. paper) |
| ISBN | 0849384060 (alk. paper) |
Availability
| Library | Location | Call Number | Status | Item Actions |
|---|---|---|---|---|
| Joyner | General Stacks | QC 176.8.E4 T75 2008 | ✔ Available | Place Hold |