Abstract
A method is proposed for efficient use of molecular symmetry in the evaluation of two-electron integrals. This provides a means of avoiding the recalculation of symmetry-redundant integrals, and of symmetry-blocking matrices and supermatrices without the usual time-consuming transformation procedures. Various methods for speeding up the calculation of integrals are also discussed. Integral calculation times are given for some representative molecules.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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