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- W4245417557 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." @default.
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- W4245417557 date "1996-01-01" @default.
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- W4245417557 title "Accurate density functional calculations on large systems" @default.
- W4245417557 doi "https://doi.org/10.1002/(sici)1097-461x(1996)58:2<123::aid-qua1>3.3.co;2-4" @default.
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