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Accurate density functional calculations on large systems
Author(s) -
Dunlap Brett I.
Publication year - 1996
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/(sici)1097-461x(1996)58:2<123::aid-qua1>3.0.co;2-#
Subject(s) - density functional theory , statistical physics , computational chemistry , physics , chemistry
The theoretical underpinnings of the linear combination of Gaussian‐type orbitals ( LCGTO ) calculations of the density functional ( DF ) energy of molecules and clusters are described. The generating function for three‐center integrals of arbitrary angular momenta is given in the solid‐spherical‐harmonic basis. Variational fitting is described and its accuracy tested. The LCGTO‐DF method is used to address questions related to the problem of how it is that the methods of cluster science, i.e., high‐energy beams or currents, can be used to make C 60 in bulk quantities. In particular, it is shown that C 60 is neither especially stable nor is it the only large, stable, perfectly round, approximately sp 2 carbon molecule. © 1996 John Wiley & Sons, Inc.