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

Description:

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

Creator(s):
Creation Date: September 13, 2006
Partner(s):
UNT College of Arts and Sciences
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UNT Scholarly Works
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DeYonker, Nathan J.

University of North Texas

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Grimes, Thomas V.

University of North Texas

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Yockel, Scott

University of North Texas

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Dinescu, Adriana

University of North Texas

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Mintz, Benjamin

University of North Texas

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Cundari, Thomas R., 1964-

University of North Texas

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Wilson, Angela K.

University of North Texas

Publisher Info:
Place of Publication: [College Park, Maryland]
Date(s):
  • Creation: September 13, 2006
Description:

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

Degree:
Department: Chemistry
Note:

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

Note:

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.

Physical Description:

15 p.

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Subject(s):
Keyword(s): correlation-consistent composite approach | ccCA | ab initio composite techniques | atomic energies | molecular energies
Source: Journal of Chemical Physics, 2006, College Park: American Institute of Physics
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1063/1.2236116
  • ARK: ark:/67531/metadc75420
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Chemical Physics
Volume: 125
Issue: 10
Pages: 15
Peer Reviewed: Yes