CAS Science Spotlight Most Cited Journal Articles 2000-Chemistry


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Most Cited Journal Articles 2000-Chemistry

Following is a CAS database record representing a highly cited journal article.

CAS indexed 7 chemical substances from this document.
CAS subject entries for this document include: Correlation energy; Wave function; Atomic orbital; and 1 additional concept.

TITLE:	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
AUTHOR(S):	Dunning, Thom H., Jr.
CORPORATE SOURCE:	Chem. Div., Argonne Natl. Lab., Argonne, IL, 60439, USA
SOURCE:	J. Chem. Phys. (1989), 90(2), 1007-23 CODEN: JCPSA6; ISSN: 0021-9606
PUBLISHER:	American Institute of Physics
LANGUAGE:	English

ABSTRACT:
Guided by the calcns. on oxygen in the literature, basis sets for use in correlated at. and mol. calcns. were developed for all of the first row atoms from boron through neon, and for hydrogen. As in the oxygen atom calcns., the incremental energy lowerings, due to the addn. of correlating functions, fall into distinct groups. This leads to the concept of correlation-consistent basis sets, i.e., sets which include all functions in a given group as well as all functions in any higher groups. Correlation-consistent sets are given for all of the atoms considered. The most accurate sets detd. in this way, [5s4p3d2f1g], consistently yield 99% of the correlation energy obtained with the corresponding at.-natural-orbital sets, even though the latter contains 50% more primitive functions and twice as many primitive polarization functions. It is estd. that this set yields 94-97% of the total (HF + 1 + 2) correlation energy for the atoms neon through boron.

Updated 4/9/2007 3:28:20 PM