DENSITY DIFFERENCES FOR NEAR-HARTREE-FOCK ATOMIC WAVE-FUNCTIONS

Authors
SCHMIDER H SAGAR RP SMITH VH
Citation
H. Schmider et al., DENSITY DIFFERENCES FOR NEAR-HARTREE-FOCK ATOMIC WAVE-FUNCTIONS, Physical review. A, 49(5), 1994, pp. 4229-4231
Citations number
12
Categorie Soggetti
Physics
Journal title
Physical review. A → ACNP
ISSN journal
10502947
Volume
49
Issue
5
Year of publication
1994
Part
B
Pages
4229 - 4231
Database
ISI
SICI code
1050-2947(1994)49:5<4229:DDFNAW>2.0.ZU;2-1
Abstract
The widely used near-Hartree-Fock functions of Clementi and Roetti [At . Data Nucl. Data Tables 14, 177 (1974)] are compared with the newer f unctions of Bunge et al. [At. Data Nucl. Data Tables 53, 113 (1993)] b y means of different measures of functional distance on the charge den sity rho for the atoms He to Xe. The results are correlated with the e nergy improvement, and an empirical relation between the linear deviat ion in the first derivative of rho and the total energy is reported.