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- W2020965780 abstract "We introduce one‐center method in spherical coordinates to carry out Hartree–Fock calculations. Both the radial wave function and the angular wave function are expanded by B‐splines to deal with electron‐nucleus cusps, which results in the improved convergence for several typical closed‐shell diatomic molecules with moderate basis numbers. B‐splines could represent both the bound state and continuum state wave functions properly, and the present approach has been applied to investigate the ionization dynamics for H 2 in the intense laser field adopting single‐active‐electron model. © 2013 Wiley Periodicals, Inc." @default.
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- W2020965780 date "2013-11-21" @default.
- W2020965780 modified "2023-10-06" @default.
- W2020965780 title "B-spline one-center method for molecular Hartree-Fock calculations" @default.
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- W2020965780 doi "https://doi.org/10.1002/qua.24582" @default.
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