Optimized parameters for scaling correlation energy

Citation
Pl. Fast et al., Optimized parameters for scaling correlation energy, J PHYS CH A, 103(17), 1999, pp. 3139-3143
Citations number
50
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
17
Year of publication
1999
Pages
3139 - 3143
Database
ISI
SICI code
1089-5639(19990429)103:17<3139:OPFSCE>2.0.ZU;2-A
Abstract
Twelve general parametrizations of the SAC (scaling-all-correlation) method for semiempirical extrapolation of electronic structure calculations are p resented. The methods are based on Moller-Plesset perturbation theory and c oupled-cluster theory with correlation-consistent basis sets, and the param etrizations are based on 49 equilibrium atomization energies. This paper al so presents an optimized scale factor for estimating the total anharmonic z ero-point vibrational energy of a molecule with a root-mean-square accuracy of 0.17 kcal/mol.