Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4880820
Keywords
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Funding
- Natural Sciences and Engineering Research Council of Canada
- Swiss National Science Foundation [P2EZP2 148650]
- Vanier Canada Graduate Scholarship
- FWO-Flanders
- Research Council of Ghent University
- Swiss National Science Foundation (SNF) [P2EZP2_148650] Funding Source: Swiss National Science Foundation (SNF)
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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 orbital-optimized seniority-zero-plus-two CI expansion [L. Bytautas, T. M. Henderson, C. A. Jimenez-Hoyos, J. K. Ellis, and G. E. Scuseria, J. Chem. Phys. 135, 044119 (2011)]. A numerical analysis is performed for the C-2 and LiF molecules, for the CH2 singlet diradical as well as for the symmetric stretching of hypothetical (linear) hydrogen chains. For these test cases, the proposed orbital-optimization protocol yields similar results to its variational orbital optimization counterpart, but prevents symmetry-breaking of molecular orbitals in most cases. (C) 2014 AIP Publishing LLC.
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