THE EQUIVALENCE OF EXPLICITLY CORRELATED SLATER AND GAUSSIAN FUNCTIONS IN VARIATIONAL QUANTUM-CHEMISTRY COMPUTATIONS - THE GROUND-STATE OF H-2

Citation
J. Rychlewski et al., THE EQUIVALENCE OF EXPLICITLY CORRELATED SLATER AND GAUSSIAN FUNCTIONS IN VARIATIONAL QUANTUM-CHEMISTRY COMPUTATIONS - THE GROUND-STATE OF H-2, Chemical physics letters, 229(6), 1994, pp. 657-660
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
229
Issue
6
Year of publication
1994
Pages
657 - 660
Database
ISI
SICI code
0009-2614(1994)229:6<657:TEOECS>2.0.ZU;2-V
Abstract
It is demonstrated that variational calculations based on explicitly c orrelated Gaussian functions for the hydrogen molecule in its ground s tate lead to energies of the same level of accuracy as those based on the Kolos-Wolniewicz functions. The energies obtained are the lowest r eported so far, in contrast to the well-known bad asymptotic propertie s of Gaussian functions.