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A differential derivation of the Obara-Saika relation for Gaussian electron repulsion integrals
arXiv
Authors: Charles C. Forgy, David A. Mazziotti
Year
2026
Paper ID
70357
Status
Preprint
Abstract Read
~2 min
Abstract Words
146
Citations
N/A
Abstract
The Obara-Saika (OS) method is one of the most widely used techniques in quantum chemistry for evaluating electron repulsion integrals (ERIs) via a set of recurrence relations that build higher angular momentum integrals from lower-order ones. The original derivation by Obara and Saika proceeded by directly relating integrals of differing angular momentum. In this work, we present a compact novel derivation of the OS vertical recurrence relation based solely on differential relations between Gaussian basis functions, expanding on a method suggested in earlier work. By explicitly deriving the required derivative expressions we identify all non-zero primitive terms contributing to the full ERI to develop a hierarchical formulation of the OS recursion relations. This approach has pedagogical value as a rigorous and self-contained derivation. Additionally, the resulting organization exposes independent primitive derivative quantities and may be useful for code generation and parallel implementations on modern GPU architectures.
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- This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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- The Obara-Saika (OS) method is one of the most widely used techniques in quantum chemistry for evaluating electron repulsion integrals (ERIs) via a set of recurrence relations...
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