On the accuracy of analytical potentials: Comment on Accurate ab initio calculation of the Ar-CF 4 intermolecular potential energy surface


In a recent study of the Ar-CF4 intermolecular interaction potential [Shen C-C, Chang R-Y. Accurate ab initio calculation of the Ar-CF4 intermolecular potential energy surface. Mol Sim. 2010;36:1111-1122], Shen and Chang (SC) illustrated how the use of bond functions can improve the accuracy and basis-set saturation of electronic structure calculations employing perturbation and coupled-cluster theory. SC then used these ab initio data to derive analytic potential energy functions for use in chemical dynamics simulations. We critically examine these analytic potentials and comment on their usage in such simulations. Our analysis highlights the need for care and global validation when deriving analytic potential energy functions.

Publication Title

Molecular Simulation