Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3176507
Keywords
ab initio calculations; density functional theory; dissociation; enthalpy; heat of formation; perturbation theory; reaction kinetics theory; SCF calculations; total energy
Funding
- National Science Foundation [CHE-0239555, CHE-0809762, CHE-0342824, CHE-0741936]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0809762] Funding Source: National Science Foundation
Ask authors/readers for more resources
A new implementation of the correlation consistent composite approach (ccCA), denoted RI-ccCA, utilizing both the resolution of the identity (RI) and local methods is presented. A set of 102 molecules composed of first and second row, main group atoms is employed to compare total energies, atomization energies, and enthalpies of formation between the original ccCA implementation and those of RI-ccCA. Relative CPU time and disk space requirements of RI-ccCA as compared to ccCA, demonstrate that on the average, employing the RI approximation in ccCA affords CPU time savings over 70% and disk space requirements diminished by well over 90% without introducing significant error in energetic properties.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
