Titlebook: Computational Methods for Large Molecules and Localized States in Solids; Proceedings of a Sym Frank Herman,A. D. McLean,R. K. Nesbet Confe

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https://doi.org/10.1007/978-3-658-33032-3y are areas in which computational quantum chemistry has so far had relatively little impact. This is certainly not because there are not important questions to be answered. The area of interactions between molecules or parts of the same molecule, and rotational barriers in polymer molecules, could

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Subjektive Faktoren in der Translationates in solids. Such studies differ from those applicable to small molecules through the necessity of choosing methods which do not outstrip our computing capacities, and differ from conventional infinite-crystal studies through a lack of exploitable translational symmetry. The regime under consider

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978-1-4684-2015-9Springer Science+Business Media New York 1973

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es in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic

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https://doi.org/10.1007/978-3-658-33032-3y weak, ranging for the most part from.002 k cal/mole (the interaction of two helium atoms at the van der Waals minimum) to about 10 k cal/mole (a strong hydrogen bond, or a rotational barrier in a polymer molecule).