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Sources of error in open shell Hartree-Fock calculations |
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| Authors: | T.E.H. Walker |
| Affiliation: | Physical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, UK |
| Abstract: | It is demonstrated that single eigenvalue methods for solving open shell Hartree-Fock equations can give an energy that is not invariant to a unitary transformation of the orbitals. This is discussed with reference to potential curves for polyatomic molecules. |
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