A POSSIBLE DEFINITION OF BASIS-SET SUPERPOSITION ERROR

Authors
DAVIDSON ER CHAKRAVORTY SJ
Citation
Er. Davidson et Sj. Chakravorty, A POSSIBLE DEFINITION OF BASIS-SET SUPERPOSITION ERROR, Chemical physics letters, 217(1-2), 1994, pp. 48-54
Citations number
132
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
217
Issue
1-2
Year of publication
1994
Pages
48 - 54
Database
ISI
SICI code
0009-2614(1994)217:1-2<48:APDOBS>2.0.ZU;2-F
Abstract
A new definition is suggested for basis set superposition error. Other sources of basis set incompleteness error in the interaction energy a re considered. Comparison is made with the counterpoise correction. An explanation is provided for the tendency in water and HF dimers for t he counterpoise-corrected correlation energy to seem worse than the un corrected energy.