Int. J. Mol. Sci. 2005, 6(1), 157-176; https://doi.org/10.3390/i6010157
Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties
1
Saarland University, Pharmaceutical and Medicinal Chemistry, Im Stadtwald, Building 32, D-66123 Saarbruecken, Germany
2
University of Tuebingen, Institute of Organic Chemistry, Auf der Morgenstelle 18, D-72076, Tuebingen, Germany
*
Author to whom correspondence should be addressed.
Received: 8 October 2004 / Revised: 10 December 2004 / Accepted: 10 December 2004 / Published: 31 January 2005
Abstract
Stationary points for four geometrically different states of methylene: bent and linear triplet methylene, bent and linear singlet methylene were investigated using the highly reliable post-HF CCSD(T) method. Extrapolations to the CCSD(T) basis set (CBS) limit from Dunning triple to quintuple correlation consistent polarized basis sets were performed for total energies, for the equilibrium CH distances re(CH), for singlettriplet separation energies, for energy barriers to linearity and for correlation energies. Post-HF calculations with Dunning basis sets of the literature are presented for comparisons. View Full-TextKeywords:
Ab initio CCSD(T) calculations; Extrapolations to Dunning basis set limits of infinity; Geometry of stationary points for lowest triplet and singlet states of methylene; Total energies; singlet-triplet separation energies; barriers to linearity and correlation energies
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Neugebauer, A.; Häfelinger, G. Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties. Int. J. Mol. Sci. 2005, 6, 157-176.
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