PyFGH is an open-source Python program that computes vibrational properties using the Fourier Grid Hamiltonian (FGH) method. In the FGH method, the vibrational wavefunction is expanded in a basis set of plane waves. The vibrational space is discretized over a finite grid along each dimension, and the kinetic and potential energy matrices are calculated. The kinetic energy matrix is represented in (symmetry-adapted) internal coordinates, and the potential energy matrix is determined from ab initio electronic structure calculations. Finally the Hamiltonian matrix is diagonalized; the eigenvalues and eigenfunctions correspond to the vibrational energies and wavefunctions, respectively. The method is not new; it has however been updated and written in Python with a graphical user interface (GUI). This talk will discuss its current implementation, relevant results, and plans to overcome the two major bottlenecks inherent in the method, the “curse of dimensionality” from large numbers of vibrational dimensions, and the computation of many potential energy values using ab initio methods.  The software is primarily the product of undergraduate students in chemistry and computer science at Missouri Western.  The software may be found at www.github.com/jeffwoodford27/PyFGH.

PyFGH, open source python software for numerical computation of vibrational properties

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