9780849384066 (alk. paper)
IR
E-9083
انگلیسی
IR
Electronic structure modeling
[Book]
:connections between theory and software
/ Carl Trindle, Donald Shillady
Boca Raton, FL
: CRC Press,
, c2008.
xviii, 484 p.
: ill.
; 25 cm.
Print - Electronic
Includes bibliographical references and index.
"Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations." "Offering an accessible introduction to computational methods, this valuable text permits users to practice modeling with a full understanding of the algorithms that support their calculations."--Jacket.
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.
Electronic structure--Mathematical models
Trindle, Carl
Shillady, Donald
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Electronic Structure Modeling - Connections Between Theory and Software
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E-9083
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