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V. N. Glushkov Excited and core-ionized state calculations with a local potential expressed in terms of the external potential International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24019

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The asymptotic projection approach coupled with the constrained optimized effective potential (COEP) method is applied to the study of excited and core-ionized states of atoms and simple molecules. This approach yields an excited Slater determinant that is constrained to be orthogonal to the low-lying N-electron functions. In the presented implementation the COEP method is capable reproducing fairly reasonably the behavior of potential energy curves near equilibrium distance.

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