Browsing by Subject "potential energy surface fitting"
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Item PIPFit 2022(2022-02-14) Yang, Ke R; Varga, Zoltan; Parker, Kelsey A; Shu, Yinan; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; Truhlar Research Group, Department of Chemistry, University of MinnesotaThe PIPFit 2022 program can be used to develop analytic representations of potential energy surfaces for three-body and four-body systems. A weighted least-squares fit is performed with permutationally invariant polynomials (PIPs) whose variables are Morse-like bond functions, Gaussians, mixed exponential–Gaussians (MEGs), or hyperbolic secant variables. Three kinds of fit can be performed with the program: