B AOInts

B.7 Angular Momentum Problem

(June 30, 2021)

The fundamental integral is essentially an integral without angular momentum (i.e., it is an integral of the type [ss|ss]). Angular momentum, usually depicted by L, has been problematic for efficient ERI formation, evident in the above time line. Initially, angular momentum was calculated by taking derivatives of the fundamental ERI with respect to one of the Cartesian coordinates of the nuclear center. This is an extremely inefficient route, but it works and was appropriate in the early development of ERI methods. Recursion relations 803 Obara S., Saika A.
J. Chem. Phys.
(1986), 84, pp. 3963.
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, 804 Obara S., Saika A.
J. Chem. Phys.
(1988), 89, pp. 1540.
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and the newly developed tensor equations 23 Adams T. R., Adamson R. D., Gill P. M. W.
J. Chem. Phys.
(1997), 107, pp. 124.
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are the basis for the modern approaches.