Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory
- 1 September 1972
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (5), 1999-2005
- https://doi.org/10.1063/1.1678521
Abstract
The traditional Roothaan‐Hartree‐Fock orbitals are not invariant under changes in the partitioning of the Hamiltonian into one and two body operators. This arbitrariness may be exploited to derive canonical orbitals adapted to specific application in spectroscopy or in correlation energy calculations.Keywords
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