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The coupled electron pair approximation: variational formulation and spin adaptation

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Kollmar, C., & Neese, F. (2010). The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics, 108(19-20), 2449-2458. doi:10.1080/00268976.2010.496743.


Cite as: http://hdl.handle.net/21.11116/0000-0008-0F84-3
Abstract
It is demonstrated that the coupled electron pair approximation (CEPA) equations are very close to the variational condition for an energy functional. Thus, fully relaxed density matrices can be obtained without solving Z vector equations for the amplitudes. It is also shown that CEPA/1 is the only one among the various CEPA approaches which can be spin-adapted in a consistent fashion.