Electronic structure modeling : connections between theory and software
by
 
Trindle, Carl., author.

Title
Electronic structure modeling : connections between theory and software

Author
Trindle, Carl., author.

ISBN
9780849384073

Physical Description
1 online resource (504 pages)

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.

Subject Term
Electronic structure -- Mathematical models.

Added Author
Shillady, Donald.

Electronic Access
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LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book540930-1001QC176.8 .E4 T75 2008CRC E-Books