Cover image for Electronic structure modeling : connections between theory and software
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.
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E-Book 540930-1001 QC176.8 .E4 T75 2008
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