Browsing by Author "Parker, Kelsey A"

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    Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂
    (2020-05-18) Parker, Kelsey A; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; Truhlar Group, Department of Chemistry, UMN-TC
    This data set includes adiabatic energies from XMS-CASPT2/6-31++G(d,p) calculations and diabatic energies and couplings calculated using the dipole-quadrupole diabatization method for the ground and first excited singlet states of methylamine (CH₃NH₂) at 1825 geometry points. This data was used to construct an analytical diabatic potential energy matrix.
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    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 Minnesota
    The 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: