Restricted open shell Hartree-Fock theory |
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| Institution: | 1. Kanazawa University, Kakuma, Kanazawa 1192, Japan;2. Sensor Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA |
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| Abstract: | A new formula is introduced for the energy expectation value of multi-determinantal single configuration states with arbitrary open shells in terms of the 4-indexed electronic repulsion integrals. Applying the variational principle to this expression and introducing 2-indexed Coulomb and exchange operators, new forms of Hartree-Fock and Hartree-Fock-Roothaan equations for open shell systems are obtained. They are based entirely on the restricted Hartree-Fock formalism. |
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