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Volumn 110, Issue 1, 2003, Pages 34-41

Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections

(2) Swart, M a,b Snijders, J G a

a UNIVERSITY OF GRONINGEN (Netherlands)

b VU UNIVERSITY AMSTERDAM (Netherlands)

Author keywords

Basis set; Density functional theory; Geometry optimization; Quantum chemistry

Indexed keywords

METAL;

ACCURACY; ANALYTICAL ERROR; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CORRELATION ANALYSIS; DENSITY; ELECTRIC POTENTIAL; ELECTRON; GEOMETRY; QUANTUM CHEMISTRY; REACTION ANALYSIS; REACTION OPTIMIZATION; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 0041375611 PISSN: 1432881X EISSN: None Source Type: Journal
DOI: 10.1007/s00214-003-0443-5 Document Type: Article

Times cited : (101)

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