Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Abstract

An algorithm of the accompanying coordinate expansion and recurrence relation (ACE-RR), which is used for the rapid evaluation of the electron repulsion integral (ERI), has been extended to the general-contraction (GC) scheme. The present algorithm, denoted by GC-ACE-RR, is designed for molecular calculations including heavy elements, whose orbitals consist… (More)
DOI: 10.1002/jcc.23646

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