We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview.
- Authors
Harding, Michael E; Vázquez, Juana; Ruscic, Branko; Wilson, Angela K; Gauss, Jürgen; Stanton, John F
- Abstract
Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT for the determination of molecular atomization energies. Fortuitous cancellation of high-level effects is shown to give the overall HEAT strategy an accuracy that is, in fact, higher than most of its individual components. In addition, the issue of core-valence electron correlation separation is explored; it is found that approximate additive treatments of the two effects have limitations that are significant in the realm of <1 kJ mol(-1) theoretical thermochemistry.
- Publication
The Journal of chemical physics, 2008, Vol 128, Issue 11, p114111
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2835612