Chem1D: a software package for electronic structure calculations on one-dimensional systems

We present a preliminary version of a software package, Chem1D, that performs molecular orbital calculations on one-dimensional atoms and molecules using the unadorned Coulomb operator 1/|x₁ ? x₂|. We describe methods for computing the necessary one- and two-electron integrals and outline the overall structure of the package. We use Chem1D to perform calculations on a set of small molecules and show that one-dimensional chemistry differs in a number of interesting ways from three-dimensional chemistry.