Improving numerical integration through basis set expansion

D.A. McCormack, E.J. Baerends, E. van Lenthe, N.C. Handy

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Calculations are presented to assess a theorem presented by S.F. Boys [(1969) Proc. R. Soc. A. 309:195], regarding the accuracy of numerical integration in quantum chemical calculations. The theorem states that the error due to numerical integration can be made proportional to the error due to basis set truncation, and thus goes to zero in the limit of a complete basis. We test this theorem on the hydrogen atom, showing that with a solution-spanning basis, the numerically exact orbital energy can indeed be calculated with a small number of integration points. Moreover, tests for H and H
Original languageEnglish
Pages (from-to)410-418
JournalTheoretical Chemistry Accounts
Volume112
Issue number5-6
DOIs
Publication statusPublished - 2004

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