Estimates of Quantum Chemical Molecular Characteristics for Complete Basis Sets
1.
SYSNO ASEP
0100820
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Estimates of Quantum Chemical Molecular Characteristics for Complete Basis Sets
Title
Odhady kvantově chemických charakteristik molekul pro úplné báze
Author(s)
Zahradník, Rudolf (UFCH-W) Šroubková, Libuše (UFCH-W)
Source Title
Israel Journal of Chemistry
- ISSN 0021-2148
Roč. 43, 3/4 (2003), s. 243-265
Number of pages
23 s.
Language
eng - English
Country
IL - Israel
Keywords
ab initio calculations ; basis set extrapolations ; quantum chemical
Subject RIV
CF - Physical ; Theoretical Chemistry
CEZ
AV0Z4040901 - UFCH-W
Annotation
The large number of quantum chemical procedures and modifications thereof has for decades made the comparison of results, originating from various laboratories, difficult. In the realm of non-empirical calculations it has become possible to overcome the most serious source of errors (and simultaneously to contribute to unification of procedures), that is the truncation of the one-electron basis set, which concerns all levels ranging from the Hartree-Fock (H.F.) to highly correlated levels. In this paper extrapolations to a complete basis set (CBS) have been carried out by means of the simplest two-parameter equation (Fi = F.infin. + a/ni, where Fi is energy or another molecular characteristics resulting from a calculation with a basis set having ni one-electron functions; F.infin.; is the sought-after characteristics for CBS). Besides total energies, also H.F. orbital energies (and related physical characteristics.
