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Accurate density functional calculations on large systems

โœ Scribed by Brett I. Dunlap

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
822 KB
Volume
58
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

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,, in bulk quantities. In particular, it is shown that C,, is neither especially stable nor is it the only large, stable, perfectly round, approximately sp2 carbon molecule.

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