Self-Consistent-Field Theory. I. General Treatment
- 15 May 1963
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 38 (10) , 2552-2557
- https://doi.org/10.1063/1.1733540
Abstract
A general method is described for obtaining SCF orbitals for electronic systems without restriction on the number or the symmetry of open‐shell orbitals. A separation on the basis of symmetry designation is made at the beginning. The pseudo‐eigenvalue equations are obtained from the SCF equations by the introduction of a new form of coupling operator. The new equations must be solved individually for orbitals of a separate symmetry designation. Some examples are given.Keywords
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