Avoiding the integral storage bottleneck in LCAO calculations of electron correlation

Abstract We propose a method for obtaining electron-repulsion integrals over a molecular-orbital basis without any explicit four-index transformation involving input/output. The approach is in the spirit of our direct SCF scheme in that it uses reevaluation of atomic integrals to allow for calculations that would otherwise be prohibited by storage limitations with conventional techniques. We present correlation energy calculations with up to 318 basis functions using the proposed approach.

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