Different Orbitals for Different Spins. Singlet S Ground State of Helium
- 1 November 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (9) , 3317-3318
- https://doi.org/10.1063/1.1728108
Abstract
The ``different-orbitals-for-different-spins'' (DODS) wavefunction for the ground state of He is expressed in terms of Shull and Löwdin basis orbitals. The energy and the occupation amplitudes of the two approximate natural orbitals have been obtained by solving two coupled pseudoeigenvalue matrix equations. The DODS wavefunction accounts for 94% of the radial correlation energy.Keywords
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