Complex and Unrestricted Hartree-Fock Wavefunctions
- 1 October 1972
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (7), 2994-2997
- https://doi.org/10.1063/1.1678695
Abstract
The general conditions under which real, restricted Hartree‐Fock wavefunctions become unstable with respect to variation of the orbitals are derived. It is shown that complex solutions to the Hartree‐Fock equations are associated with a singlet instability in the usual real, restricted solution. A comment is made concerning the complex wavefunctions found by Harris and Pohl for hydrogen halides at short internuclear distances.Keywords
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