Formal analysis of effective core potential methods

Authors
Dyall, KG
Citation
Kg. Dyall, Formal analysis of effective core potential methods, J CHEM INF, 41(1), 2001, pp. 30-37
Citations number
17
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
41
Issue
1
Year of publication
2001
Pages
30 - 37
Database
ISI
SICI code
0095-2338(200101/02)41:1<30:FAOECP>2.0.ZU;2-9
Abstract
Effective core potentials are analyzed from the standpoint of the underlyin g frozen core approximation. The content of the pseudoorbital, the content of the potential, and the properties of both are elaborated, showing the po ints at which they differ from the frozen core approximation and where poss ible deficiencies might lie.