Improving numerical integration through basis set expansion

Theoretical Chemistry Accounts

Volumn 112, Issue 5-6, 2004, Pages 410-418

  McCormack, Drew A ^a   Baerends, Evert Jan ^a   Van Lenthe, Erik ^a   Handy, Nicholas C ^b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Boys' Theorem; Numerical error; Numerical integration

Indexed keywords

CARBON DIOXIDE; HYDROGEN; OXYGEN;

ACCURACY; ARTICLE; ENERGY; MATHEMATICAL COMPUTING; MATHEMATICS; QUANTUM CHEMISTRY;

EID: 11944260294     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0613-0     Document Type: Article

References (5)

1. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) J Comput Chem 22:931
2. Boys SF (1969) Proc R Soc Lond Ser A 309:195
3. Osinga VP, Oostenbrink BC, van Lenthe E, Guerra CF, Baerends EJ (2002) Chem Phys 284:565
4. Perdew JP (1986) Phys Rev B 33:8822; Erratum (1986) Phys Rev B 34:7406; Becke A (1988) Phys Rev A 38:3098
5. Perdew JP (1986) Phys Rev B 33:8822; Erratum (1986) Phys Rev B 34:7406; Becke A (1988) Phys Rev A 38:3098