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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (III). Extension to open-shell molecules

โœ Scribed by Ching-Han Hu; Delano P. Chong


Book ID
108430661
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
606 KB
Volume
216
Category
Article
ISSN
0301-0104

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๐Ÿ“œ SIMILAR VOLUMES


Accurate density-functional calculation
โœ Delano P. Chong; Ching-Han Hu; Patrick Duffy ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 317 KB

A scaling procedure based on Clementi and Raimoodi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is