Electronic structure modeling : connections between theory and software /: connections between theory and software. (©2008)

• Record Type: Book
• Further Information: Note: Carl Trindle, Donald Shillady.
• Other Names: Trindle, Carl; Shillady, Donald
• 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 -- 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.
• Publisher Details: Boca Raton, FL : CRC Press
• Publication Date: 2008
• Copyright Date: 2008
• Extent: 1 online resource (484 pages)
• Subjects: 541/.28; Electronic structure -- Mathematical models; SCIENCE -- Chemistry -- Physical & Theoretical; Electronic structure -- Mathematical models; Electronic books; Electronic books
• Languages: English
• ISBNs: 9780849384073; 0849384079; 9780849384066; 0849384060
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.