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LCAO methods in the Xα formalism: A comparison of results for the F 2 molecule
Author(s) -
Mintmire J. W.
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.560160817
Subject(s) - linear combination of atomic orbitals , formalism (music) , molecule , computational chemistry , limit (mathematics) , physics , chemistry , quantum mechanics , atomic physics , mathematics , mathematical analysis , molecular orbital , art , musical , visual arts
Abstract The LCAO‐ Xα method of Dunlap is compared to other recently developed methods using the Xα local density exchange potential for the F 2 system. The results indicate that the LCAO‐ Xα method is capable of finding results close to the Xα limit.