The Fourier Grid Hamiltonian (FGH) method enables the solution of the Schrödinger Equation on an equally spaced set of grid points. This poster describes the implementation of the FGH method in Python for solving the Vibrational Schrödinger Equation (VSE). The FGH method for solving the VSE for diatomic molecules and nonlinear triatomic molecules is implemented. Analytic model functions for the potential energy are also implemented; alternatively, a set of potential energy points may be input, or the potential energy may be computed “on the fly” via an interface to GAMESS. Construction of the Hamiltonian matrix may be performed on a single core, or in parallel in a multicore environment. Functionality is also enabled for computation on a remote server. To represent the vibrational coordinates, either a Cartesian coordinate system or an arbitrary user-defined coordinate system may be used. The results of test cases are presented.

PyFGH: Implementation of the fourier grid Hamiltonian method in Python

ACS Spring 2022

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