The correlation-consistent composite approach: Application to the G3/99 test set

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Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.

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15 p.

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DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al. September 13, 2006.

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Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.

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15 p.

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Copyright 2006 American Institute of Physics. J. Chem. Phys. 125,10411 (2006); http://dx.doi.org/10.1063/1.2236116

Abstract: The correlation-consistent composite approach (ccCA), an ab initio composite technique for computing atomic and molecular energies, recently has been shown to successfully reproduce experimental data for a number of systems. The ccCA is applied to the G3/99 test set, which includes 223 enthalpies of formation, 88 adiabatic ionization potentials, 58 adiabatic electron affinities, and 8 adiabatic proton affinities. Improvements on the original ccCA formalism include replacing the small basis set quadratic configuration interaction computation with a coupled cluster computation, employing a correction for scalar relativistic effects, utilizing the tight-d forms of the second-row correlation-consistent basis set extrapolation of MP2 energies, ccCA results in an almost zero mean deviation for the G3/99 set (with a best value of -0.10 kcal molˉ¹), and a 0.96 kcal molˉ¹ mean absolute deviation, which is equivalent to the accuracy of the G3X model chemistry. There are no optimized or empirical parameters included in the computation of ccCA energies. Except for a few systems to be discussed, ccCA performs as well as or better than Gn methods for most systems containing first-row atoms, while for systems containing second-row atoms, ccCA is an improvement over Gn model chemistries.

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  • Journal of Chemical Physics, 2006, College Park: American Institute of Physics

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  • Publication Title: Journal of Chemical Physics
  • Volume: 125
  • Issue: 10
  • Pages: 15
  • Peer Reviewed: Yes

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UNT Scholarly Works

The Scholarly Works Collection is home to materials from the University of North Texas community's research, creative, and scholarly activities and serves as UNT's Open Access Repository. It brings together articles, papers, artwork, music, research data, reports, presentations, and other scholarly and creative products representing the expertise in our university community. Access to some items in this collection may be restricted.

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  • September 13, 2006

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  • Feb. 13, 2012, 2:23 p.m.

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  • May 12, 2014, 5:01 p.m.

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DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al. The correlation-consistent composite approach: Application to the G3/99 test set, article, September 13, 2006; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc75420/: accessed May 28, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.