Copyright © 2004–2007 by A. Miyoshi,
Univ. Tokyo
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.
Currently, beta-testing distribution of BEx1D
including source codes and Microsoft Windows binaries is available.
Contact the
author
for request of a distribution copy.
Reference Manuals for BEx1D Components
Potential curve fitting tool
bx1fitPlls |
Tool to derive a potential energy function (a power series or a
Fourier series) suitable for the eigen problem solver (bx1VIBsol
or bx1HRsol, respectively) 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 a
intramolecular one-dimensional Hindered Rotation on a
Fourier series potential with periodic boundary condition by basis
function expansion method. |