Copyright © 2004–2016 by A. Miyoshi
BEx1D - top
BEx1D: One-dimensional Schrödinger
equation solver
BEx1D (acronym for Basis-set Expansion solver for
1-Dimensional 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
Reference Manuals for BEx1D Components
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. |