AN UNUSUAL BASIS-SET SUPERPOSITION ERROR IN THE ELECTRIC-FIELD GRADIENT OF THE NEON DIMER CALCULATED WITH BOND FUNCTIONS

Authors
HUBER H KIRCHNER B SOLCA J STEINEBRUNNER G
Citation
H. Huber et al., AN UNUSUAL BASIS-SET SUPERPOSITION ERROR IN THE ELECTRIC-FIELD GRADIENT OF THE NEON DIMER CALCULATED WITH BOND FUNCTIONS, Chemical physics letters, 266(3-4), 1997, pp. 388-390
Citations number
9
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
266
Issue
3-4
Year of publication
1997
Pages
388 - 390
Database
ISI
SICI code
0009-2614(1997)266:3-4<388:AUBSEI>2.0.ZU;2-L
Abstract
In the course of studies on the longitudinal NMR relaxation time in li quid neon-21 the electric field gradient was calculated as a function of the neon-neon distance. A basis set including bond functions applie d successfully in the calculation of a pair potential showed a strong and slowly decaying basis set superposition error. The full counterpoi se correction eliminated this long tail nearly completely.