Natural Expansion of Exact Wavefunctions. II. The Hydrogen-Molecule Ground State

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Abstract
The Kolos and Roothaan wavefunction for H2 has been analyzed into natural orbitals. It was found that the first natural orbital is nearly the SCF function. The first four natural orbitals provide a good description of the molecule and give a total energy of —1.169884 hartrees. Beyond the first four terms, the natural expansion becomes more slowly convergent.