A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

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Sears, John S.
Krylov, Anna I.
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http://hdl.handle.net/1853/46833
Abstract
Spin-complete versions of the spin-flip configuration-interaction-singles (SF-CIS) approach have been investigated to determine the impact of making the wave function an eigenfunction of Sˆ². The method has been implemented within an extended restricted active space configuration interaction formalism. Spin-complete results are presented for excitation energies, equilibrium geometries, and potential energy curves for dissociation of a single bond in several small molecules. The effect of different orbital choices has also been investigated. The spin-complete results are compared both to results using the original spin-flip method and to more computationally expensive benchmarks. Using spin eigenfunctions dramatically improves upon the accuracy of the SF-CIS approach.
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2003-05
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