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. The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena. Offering an accessible introduction to computational methods, Electronic Structure Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.... MAD (ppm) 22.5 18.5 14.7 14.9 17.0 15.2 14.5 15.0 Source: Arbuznikov, A.V., Kaupp, M., and Bahmann, H., J. Chem. ... Each of the two methods can reduce the MAD for the isotropic shielding to 15 ppm, which means the technique is perfectly adequate to guide assignments in 13C spectra (Table 12.14). ... We emphasize that the story of the quest for a versatile functional is not finished (as of 2007).
|Title||:||Electronic Structure Modeling|
|Author||:||Carl Trindle, Donald Shillady|
|Publisher||:||CRC Press - 2008-05-28|