SCOPUS 정보 검색 플랫폼

Volumn 5, Issue 2, 2016, Pages 94-109

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

(3) Sure, Rebecca a Brandenburg, Jan Gerit a Grimme, Stefan a

a UNIVERSITY OF BONN (Germany)

Author keywords

basis set superposition error; density functional theory (DFT); double zeta AO basis set; London dispersion energy; molecular complexes; molecular crystals

Indexed keywords

DIMERS; DISPERSIONS; ERROR COMPENSATION; MOLECULAR CRYSTALS; QUANTUM CHEMISTRY;

ATOMIC-ORBITAL BASIS; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL-THEORY; DOUBLE-ZETA AO BASE SET; FIRST PRINCIPLES; LONDON DISPERSION ENERGIES; MOLECULAR COMPLEXES; ORBITAL BASIS SET;

DENSITY FUNCTIONAL THEORY;

EID: 84964329184 PISSN: None EISSN: 21911363 Source Type: Journal
DOI: 10.1002/open.201500192 Document Type: Article

Times cited : (60)

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