Approximating full configuration interaction with selected configuration interaction and perturbation theory

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Abstract
Selected configuration interaction (CI) calculations and second order perturbation theory are combined to systematically approach the full‐CI limit. The resulting algorithm has negligible requirement for memory or disk space, being limited only by available cpu time. Comparison is made to existing full‐CI benchmarks (DZ and DZP water, the oxygen atom and its anion, ammonia and the magnesium atom). In all cases the full‐CI result is recovered to better than 0.1 kcal/mol.