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Bytautas L, Nagata T, Gordon MS, et al. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. J Chem Phys. 2007;127(16):164317doi: 10.1063/1.2800017.
Bytautas, L., Nagata, T., Gordon, M. S., & Ruedenberg, K. (2007). Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. The Journal of chemical physics, 127(16), 164317. https://doi.org/10.1063/1.2800017
Bytautas, Laimutis, et al. "Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method." The Journal of chemical physics vol. 127,16 (2007): 164317. doi: https://doi.org/10.1063/1.2800017
Bytautas L, Nagata T, Gordon MS, Ruedenberg K. Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. J Chem Phys. 2007 Oct 28;127(16):164317. doi: 10.1063/1.2800017. PMID: 17979348.
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J Chem Phys. 2007 Oct 28;127(16):164317. doi: 10.1063/1.2800017.

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method.

The Journal of chemical physics

Laimutis Bytautas, Takeshi Nagata, Mark S Gordon, Klaus Ruedenberg

Affiliations

  1. Department of Chemistry and Ames Laboratory U.S. DOE, Iowa State University, Ames, Iowa 50011, USA.

PMID: 17979348 DOI: 10.1063/1.2800017

Abstract

The recently introduced method of correlation energy extrapolation by intrinsic scaling (CEEIS) is used to calculate the nonrelativistic electron correlations in the valence shell of the F(2) molecule at 13 internuclear distances along the ground state potential energy curve from 1.14 A to 8 A, the equilibrium distance being 1.412 A. Using Dunning's correlation-consistent double-, triple-, and quadruple-zeta basis sets, the full configuration interaction energies are determined, with an accuracy of about 0.3 mhartree, by successively generating up to octuple excitations with respect to multiconfigurational reference functions that strongly change along the reaction path. The energies of the reference functions and those of the correlation energies with respect to these reference functions are then extrapolated to their complete basis set limits. The applicability of the CEEIS method to strongly multiconfigurational reference functions is documented in detail.

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