BENCHMARK CALCULATIONS FOR 2-ELECTRON SYSTEMS USING EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS

Authors
CENCEK W KOMASA J RYCHLEWSKI J
Citation
W. Cencek et al., BENCHMARK CALCULATIONS FOR 2-ELECTRON SYSTEMS USING EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS, Chemical physics letters, 246(4-5), 1995, pp. 417-420
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
246
Issue
4-5
Year of publication
1995
Pages
417 - 420
Database
ISI
SICI code
0009-2614(1995)246:4-5<417:BCF2SU>2.0.ZU;2-E
Abstract
Explicitly correlated Gaussian functions and nonlinear optimization te chniques have been used to calculate Bom-Oppenheimer energies of the g round states of H-3(+) and HeH+ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the c ases the results are more accurate than any previously reported.