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Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
Potential energy functions have been calculated for the electronic ground states of the first row diatomic hydrides BH, CH, NH, OH, and HF using single- (HF+1+2) and multi- (GVB+1+2 and CAS+1+2) refer...

Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides

J. Chem. Phys. 99, 1914 (1993); doi:10.1063/1.465306

Issue Date: 1 August 1993

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David E. Woon and Thom H. Dunning, Jr.
Molecular Science Research Center, Pacific Northwest Laboratorya) P.O. Box 999, Richland, Washington 99352
Multireference configuration interaction calculations (valence electrons only) based on generalized valence bond (GVB) and complete active space (CAS) self-consistent field wave functions are used to compute potential energy functions and spectroscopic constants for the second row diatomic hydrides of aluminum through chlorine. The correlation consistent basis sets of Dunning and co-workers have been used. This suite of sets—standard and augmented sets of double through quintuple zeta quality—provides a systematic means of improving the description of chemical bonding. The regularity of De and re as a function of basis set quality allows extrapolation to an estimated ``complete'' basis set limit. The error in the CAS+1+2 predictions of De for the five species varies from 0.3 kcal/mol (AlH) to 1.4 kcal/mol (HCl) with a root-mean-square (rms) error of 0.7 kcal/mol. The error in re varies from 0.0008 Å (SH) to 0.0028 Å (SiH) with a rms error of 0.002 Å. Other properties are described with comparable accuracy. GVB+1+2 results are only slightly less accurate (rms errors of 1.3 kcal/mol and 0.003 Å, respectively). The intrinsic errors inherent in the use of GVB+1+2 and CAS+1+2 wave functions, i.e., the errors at the ``complete'' basis set limit, are found to be much smaller than previously thought. Triple zeta quality sets are found to provide a good compromise between accuracy and cost. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 11 January 1993; accepted 22 April 1993
Permalink: http://link.aip.org/link/?JCPSA6/99/1914/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 34.20.Mq
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Potential energy surfaces for collisions
  • YEAR: 1993

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0021-9606 (print)   1089-7690 (online)
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