Molecular Schrodinger-Riccati calculations. Test for the hydrogen-ion molecule

Authors
Fraga, S de la Vega, JMG Fraga, ES
Citation
S. Fraga et al., Molecular Schrodinger-Riccati calculations. Test for the hydrogen-ion molecule, THEOR CH AC, 106(6), 2001, pp. 434-438
Citations number
8
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
106
Issue
6
Year of publication
2001
Pages
434 - 438
Database
ISI
SICI code
1432-881X(200111)106:6<434:MSCTFT>2.0.ZU;2-D
Abstract
The hydrogen-ion molecule has been used as a test system for the applicatio n of the Schrodinger-Riccati formulation to molecular calculations. Some of the points discussed are the characteristics (quasicon-stancy of the local energies, size, number of points) of the sampling region to be chosen, the dependence on the starting function, the precision of the calculations, an d the excellent behaviour of the predicted function (by comparison to an ac curate function).