Abstract

ABSTRACTMethods of integral computation for atomic Hylleraas methods are reviewed and difficulties in evaluating kinetic-energy integrals are noted. This problem can be avoided, at least for Hylleraas-CI, by expressing the kinetic-energy integrals in terms of those for the potential energy using formulas that exploit the properties of vector spherical harmonics. These formulas had probably not been found previously because their discovery uses concepts that do not arise in typical atomic or molecular computations. The validity of the new formulas is confirmed by examining a collection of test computations.

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