Theoretical and Computational Developments
Accurate density functional calculations on large systems
Brett I. Dunlap,
Corresponding Author
Brett I. Dunlap
Theoretical Chemistry Section, Code 6179, Naval Research Laboratory, Washington, DC 20375-5342
Theoretical Chemistry Section, Code 6179, Naval Research Laboratory, Washington, DC 20375-5342Search for more papers by this authorBrett I. Dunlap,
Corresponding Author
Brett I. Dunlap
Theoretical Chemistry Section, Code 6179, Naval Research Laboratory, Washington, DC 20375-5342
Theoretical Chemistry Section, Code 6179, Naval Research Laboratory, Washington, DC 20375-5342Search for more papers by this authorFirst published: 1996
Citations: 9
Abstract
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 C60 in bulk quantities. In particular, it is shown that C60 is neither especially stable nor is it the only large, stable, perfectly round, approximately sp2 carbon molecule. © 1996 John Wiley & Sons, Inc.
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