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 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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22 May 2003
Research Article|
May 22 2003
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
John S. Sears;
John S. Sears
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400
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C. David Sherrill;
C. David Sherrill
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400
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Anna I. Krylov
Anna I. Krylov
Department of Chemistry, University of Southern California, Los Angeles, California 90089-1062
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J. Chem. Phys. 118, 9084–9094 (2003)
Article history
Received:
January 02 2003
Accepted:
February 27 2003
Citation
John S. Sears, C. David Sherrill, Anna I. Krylov; A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?. J. Chem. Phys. 22 May 2003; 118 (20): 9084–9094. https://doi.org/10.1063/1.1568735
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