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Numerical integration techniques for quantum chemistry (1975)

Daudey, J. P. ; Diner, S. ; Savinelli, R.

Springer

Theoretical chemistry accounts 37 (1975), S. 275-283

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ISSN: 1432-2234

Keywords: Korobov numerical integration ; Numerical integration, Korobov theory for ∼

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Korobov theory for multidimensional numerical integration is used to evaluate electronic integrals. This paper shows the important role played by periodization techniques. Singularity (r 12 −1 ) in the bielectronic six-dimensional integrals is removed through a twofold three-dimensional integration. Results are presented for atomic integrals involving Slater type atomic orbitals.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01028397

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