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CORRELATION CONSISTENT BASIS SETS IN AB INITIO CALCULATIONS: SYSTEMATIC CONVERGENCE OF SPECTROSCOPIC CONSTANTS AND MOLECULAR PROPERTIES.

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18528

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Title: CORRELATION CONSISTENT BASIS SETS IN AB INITIO CALCULATIONS: SYSTEMATIC CONVERGENCE OF SPECTROSCOPIC CONSTANTS AND MOLECULAR PROPERTIES.
Creators: Peterson, K. A.; Kendall, R. A.; Woon, D. E.; Dunning, T. H., Jr.
Issue Date: 1993
Abstract: The basis set dependence of a wide range of molecular properties has been investigated using the correlation consistent basis sets of Dunning and co-workers together with highly correlated wave functions. In general, the convergence of a given quantity with respect to systematic increases in the one-particle basis set is found to be very regular, and estimates of the complete basis set (CBS) limit have been obtained in many cases by fitting the results with a simple exponential function. By comparing the CBS limits to experimental measurements, it is possible to determine the intrinsic errors associated with a chosen electronic structure method. In this work the accuracy of the internally contracted multirefrence configuration interaction method has been investigated using full valence complete active space reference functions $(icCAS+1+2)$ and correlation consistent basis sets of double through quintuple zeta quality. Applications which will be presented include dissociation energies and spectroscopic constants for various first row diatomics, dipole moment vibrational matrix elements of OH and CO, and energetics of the fundamental chemical reactions $H^{+}H_{2}, O+H_{2}$, and $F+H_{2}$.
URI: http://hdl.handle.net/1811/18528
Other Identifiers: 1993-RC-9
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