Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

We present a new, non-variational orbital-optimization scheme for the antisymmetric product of one-reference orbital geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration interaction (CI) expansion yields similar results to an orbi...

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Veröffentlicht in:	The Journal of chemical physics 2014-06, Vol.140 (21), p.214114-214114
Hauptverfasser:	Boguslawski, Katharina, Tecmer, Paweł, Limacher, Peter A, Johnson, Paul A, Ayers, Paul W, Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics
Online-Zugang:	Volltext
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