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Basis‐set‐free density‐functional quantum chemistry
Author(s) -
Becke Axel D.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360862
Subject(s) - basis set , triatomic molecule , quantum chemistry , density functional theory , basis (linear algebra) , diatomic molecule , polyatomic ion , orbital free density functional theory , chemistry , bond length , computational chemistry , space (punctuation) , set (abstract data type) , quantum , ion , quantum mechanics , atomic physics , molecule , hybrid functional , physics , mathematics , computer science , supramolecular chemistry , geometry , operating system , programming language
Fully‐numerical, non‐basis‐set molecular orbital calculations in coordinate space are reported for the first time on polyatomic systems. Self‐consistent density‐functional bond energy calculations have been performed on the ten‐electron hydrides HF, H 2 O, NH 3 , and CH 4 , in addition to test calculations on the diatomics H 2 , N 2 , and F 2 , and the triatomic ion H + 3 . We find excellent precision for the present numerical algorithm, and very good agreement between the density‐functional and experimental bond energies. Reliable basis‐set‐free quantum chemistry is now possible, at least in the density‐functional theoretical framework.