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Localized Orbitals in Polyatomic Systems (II)
Author(s) -
Kunz A. B.
Publication year - 1971
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220460137
Subject(s) - linear combination of atomic orbitals , natural bond orbital , open shell , molecular orbital theory , slater type orbital , atomic orbital , cubic harmonic , atomic physics , physics , molecular orbital , basis set , sto ng basis sets , molecular physics , quantum mechanics , density functional theory , molecule , electron
Previously we have developed a technique for obtaining the charge density for closed shell solids in their ground state in the Hartree‐Fock approximation by a transformation to local orbitals. Using this first order local orbitals equation we obtain self‐consistent local orbitals for solid argon. We then use symmetry and equivalence restrictions to extend the technique to open shell systems and obtain the local orbitals for aluminum in its ground state.