BENCHMARK AB-INITIO CALCULATIONS OF SMALL MOLECULES

Authors
THAKKAR AJ DYKSTRA CE
Citation
Aj. Thakkar et Ce. Dykstra, BENCHMARK AB-INITIO CALCULATIONS OF SMALL MOLECULES, Journal of molecular structure. Theochem, 400, 1997, pp. 1-5
Citations number
37
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
400
Year of publication
1997
Pages
1 - 5
Database
ISI
SICI code
0166-1280(1997)400:<1:BACOSM>2.0.ZU;2-D
Abstract
High level ab initio calculations of a number of small molecules and a toms comprise a set of benchmarks for continuing developments in elect ronic structure methodology. Designations of methods, wavefunctions, a nd basis sets encountered in this set of benchmark studies are collect ed here. (C) 1997 Elsevier Science B.V.