Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||Benchmark quality total atomization energies of small polyatomic molecules|
|Authors: ||MARTIN, Jan|
|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.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.