NuSol — Numerical solver for the 3D stationary nuclear Schrödinger equation

Published: 1 January 2016| Version 1 | DOI: 10.17632/83crdhyz4j.1
Timo Graen, Helmut Grubmüller


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The classification of short hydrogen bonds depends on several factors including the shape and energy spacing between the nuclear eigenstates of the hydrogen. Here, we describe the NuSol program in which three classes of algorithms were implemented to solve the 1D, 2D and 3D time independent nuclear Schrödinger equation. The Schrödinger equation was solved using the finite differences based Numerov’s method which was extended to higher dimensions, the more accurate pseudo-spectral Chebyshev c... Title of program: NuSol Catalogue Id: AEXO_v1_0 Nature of problem Solving the 3D nuclear Schrödinger Equation Versions of this program held in the CPC repository in Mendeley Data AEXO_v1_0; NuSol; 10.1016/j.cpc.2015.08.023



Physical Chemistry, Molecular Physics, Computational Physics