Chem1D: a software package for electronic structure calculations on one-dimensional systems
نویسندگان
چکیده
We present a preliminary version of a software package, CHEM1D, that performs molecular orbital calculations on onedimensional atoms and molecules using the unadorned Coulomb operator 1/|x1 − x2|. We describe methods for computing the necessary oneand 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.
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