By J.R. Sabin (Eds.)
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Extra resources for Advances in Quantum Chemistry
IMPLEMENTATION During the 1970s Harris and I developed Fourier transform methods and programs to perform ab initio HF calculations with Slater-type basis orbitals. For a review of the formalism and references to earlier work, see Ref. . The key findings were that the formalism handles the Madelung summations problem, and the calculation of rigorous exchange and all central Fourier quantities, in an efficient, transparent and accurate manner. All quantities are expressed as reciprocal lattice sums involving Fourier transforms of the Slater functions only.
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