Copyright © 2004–2016 by A. Miyoshi

BEx1D - top

BEx1D - top

BEx1D (acronym for __B__asis-set __Ex__pansion solver for
__1__-__D__imensional Schrödinger equation) is a package of
calculation tools for eigenstates and partition functions of
intramolecular nuclear motions, for which harmonic oscillator
approximation is inadequate, such as *hindered* rotations.

- In order to obtain a distribution copy of the BEx1D,
read the two chapters,
*Distribution and Licensing*and*Download BEx1D*, below. - For a brief look at what and how BEx1D does, see the chapters
*Installation*through*Quick Start: step-4*, below

Potential curve fitting tool

bx1fitPlls |
Tool to derive a potential energy function, either a power series or a Fourier series, suitable for the eigen problem solver, bx1VIBsol, bx1HRsol, or bx1S2HRsol, by linear least-squares fitting. |

Eigen problem solvers

bx1VIBsol |
Schrödinger-equation eigen-problem solver for a
one-dimensional VIBrational motion on a power series
potential with infinite-zero boundary condition by basis function
expansion method. |

bx1HRsol |
Schrödinger-equation eigen-problem solver for an
intramolecular one-dimensional Hindered Rotation on a
Fourier series potential with periodic boundary condition by basis
function expansion method. |

bx1S2HRsol |
Schrödinger-equation eigen-problem solver for an
intramolecular axi-Symmetric 2-dimensional
Hindered Rotation on a Fourier series potential
by basis function expansion method. |