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- W2208587384 abstract "In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles. Here we demonstrate how these theoretical ideas, which are implemented in the CamCASP suite of programs, can be used to develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibit r.m.s. errors of only about 0.5kJ mol$^{-1}$, significantly surpassing the best empirical potentials. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models." @default.
- W2208587384 created "2016-06-24" @default.
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- W2208587384 date "2015-12-18" @default.
- W2208587384 modified "2023-09-27" @default.
- W2208587384 title "Ab initio atom-atom potentials using CamCASP: Application to pyridine" @default.
- W2208587384 hasPublicationYear "2015" @default.
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