Use of truncated taylor series for r–1 12 in electronic structure calculations
Por:
Ley-Koo, E., Bunge, C.F.
Publicada:
1 ene 1989
Resumen:
A new framework to carry out atomic configuration interaction calculations whereby the r–1 ij electron repulsion terms of the Hamiltonian are replaced by truncated Taylor series has been formulated. Crucial for this development is a general reduction of atomic two-body integrals to an integration over three coordinates including cos ?12. Energy level calculations of light atoms show that, within a family of truncated Taylor series, the angular convergence may be adjusted to obtain accurate energies with basis sets containing only a small number of one-electron harmonics. Copyright © 1989 John Wiley & Sons, Inc.
Filiaciones:
Ley-Koo, E.:
Institute de Física, Universidad National Autónoma de México, Apartado Postal 20-364, México, Distrito Federal, 01000, Mexico
Bunge, C.F.:
Institute de Física, Universidad National Autónoma de México, Apartado Postal 20-364, México, Distrito Federal, 01000, Mexico
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