Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O+2 |
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| Authors: | Hans Agren Paul S Bagus Björn O Roos |
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| Institution: | Department of Physical Chemistry 2, Chemical Centre, S-220 07 Lund, Sweden |
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| Abstract: | It is shown that, for O2, in a MC SCF determination of the core ionization potentials employing the full Molecular point group, very few (N-1)-particle configurations are required in order to account for the symmetry breaking in the corresponding Hartree-Fock calculations. |
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| Keywords: | Permanent address: IBM Research Laboratory San Jose California 95193 USA |
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