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Improved Roothaan–Hartree–Fock wave functions for atoms and ions with N≤54

✍ Scribed by Koga, Toshikatsu; Watanabe, Shinya; Kanayama, Katsutoshi; Yasuda, Ryuji; Thakkar, Ajit J.

Book ID
120207220
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
430 KB
Volume
103
Category
Article
ISSN
0021-9606

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Hartree–Fock wave functions with a modif
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✍ E. Buendía; F. J. Gálvez; A. Sarsa 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB 👁 1 views

We have solved the atomic Hartree᎐Fock equations by using the algebraic approach, expanding the single-particle radial wave function in terms of a Ž . modified Gaussian type orbitals GTOs basis. Several atomic properties such as Kato's cusp condition for the electron density or the correct asymptoti