Pair Correlations and the Electronic Structure of Neon
- 1 January 1970
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 1 (1) , 24-27
- https://doi.org/10.1103/physreva.1.24
Abstract
Using a variationally determined set of atomic orbitals, the validity of pair-correlation approximations is examined for the Ne atom. Summing the usual pair-correlation energies yields 100.5% of the correlation energy. By summing symmetry-adapted pair-correlation energies, 90.2% of the correlation energy is obtained. The complete second-order wave function which includes the Hartree-Fock configurations plus all singly and doubly excited configurations produces 88.6% of the correlation energy.Keywords
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