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- aggregation classification "A1".
- aggregation creator B786044.
- aggregation creator B786045.
- aggregation creator B786046.
- aggregation creator person.
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- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 4397928.bibtex.
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- aggregation isPartOf urn:issn:0026-8976.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "The influence of orbital rotation on the energy of closed-shell wavefunctions".
- aggregation abstract "The orbital dependence of closed-shell wavefunction energies is investigated by performing doubly-occupied configuration interaction (DOCI) calculations, representing the most general class of these wavefunctions. Different local minima are examined for planar hydrogen clusters containing two, four, and six electrons applying (spin) symmetry-broken restricted, unrestricted, and generalised orbitals with real and complex coefficients. Contrary to Hartree-Fock (HF), restricted DOCI is found to properly break bonds and thus unrestricted orbitals, while providing a quantitative improvement of the energy, are not needed to enforce a qualitatively correct bond dissociation. For the beryllium atom and the BH diatomic, the lowest possible HF energy requests symmetry-broken generalised orbitals, whereas accurate results for DOCI can be obtained within a restricted formalism. Complex orbital coefficients are shown to increase the accuracy of HF and DOCI results in certain cases. The computationally inexpensive AP1roG geminal wavefunction is proven to agree very well with all DOCI results of this study.".
- aggregation authorList BK1156866.
- aggregation endPage "862".
- aggregation issue "5-6".
- aggregation startPage "853".
- aggregation volume "112".
- aggregation aggregates 4401143.
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- aggregation similarTo 00268976.2013.874600.
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