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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4434

Title: Benchmark quality total atomization energies of small polyatomic molecules
Authors: MARTIN, Jan
Taylor, P.R.
Issue Date: 1997
Citation: Journal of chemical physics, 106(20). p. 8620-8623
Abstract: Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2) of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.
URI: http://hdl.handle.net/1942/4434
DOI: 10.1063/1.473918
Type: Journal Contribution
Appears in Collections: Research publications

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