Trindle, Carl <br/><br/>
Electronic structure modeling :  connections between theory and software / 
 Electronic structure modeling :  connections between theory and software  [electronic resource] 
Carl Trindle, Donald Shillady 
 - Boca Raton, FL :  CRC Press,  c2008 
 - xviii, 484 p. :  ill. ;  25 cm. +  1 CD-ROM 
<br/><br/>Includes bibliographical references and index 
<br/><br/>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 
<br/><br/><label>ISBN: </label>0849384060 (alk. paper) 9780849384066 (alk. paper) 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Electronic structure--Mathematical models