Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

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A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

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Fully optimized contracted Gaussian basis sets for atoms Li to Kr

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Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

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Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

Karin Eichkorn, Florian Weigend, Oliver Treutler et al. · Theoretical Chemistry Accounts · 1997 · 3.5K citations

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