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physics.chem-ph2015
Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer
Alston J. Misquitta, Anthony J. Stone
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 p…
physics.atom-ph2015
Ab initio atom-atom potentials using CamCASP: Theory and application to multipole models for the pyridine dimer
Alston J. Misquitta, Anthony J. Stone
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we a…