A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctionsReport as inadecuate


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


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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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Author: Sears, John S. - Sherrill, C. David - Krylov, Anna I. - -

Source: https://smartech.gatech.edu/



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