Electronic structure modeling : connections between theory and software / Carl Trindle, Donald Shillady
Material type:
TextPublication details: Boca Raton, FL : CRC Press, c2008Description: xviii, 484 p. : ill. ; 25 cm. + 1 CD-ROMISBN: - 0849384060 (alk. paper)
- 9780849384066 (alk. paper)
- Electronic structure modeling : [electronic resource] connections between theory and software
| Item type | Current library | Call number | Copy number | Status | Date due | Barcode | |
|---|---|---|---|---|---|---|---|
Open Shelf
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UMPLIB GAMBANG | QC176.8.E4 T75 2008 (Browse shelf(Opens below)) | 1 | Available | 0000038962 | ||
Accompanying Material
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UMPLIB GAMBANG | CD 3598 | QC176.8.E4 T75 2008 (Browse shelf(Opens below)) | 1 | Available | 0000038963 |
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