Cubic-grid Gaussian basis sets for electron scattering calculations. I. Definition and construction |
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Authors: | Petr rsky Vojtch Hrouda Josef Michl |
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Institution: | Petr Čársky,Vojtéch Hrouda,Josef Michl |
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Abstract: | We propose a new type of Gaussian basis sets for use in calculations of electron scattering by molecules. Instead of locating the basis-set functions on the atomic centers of the target molecule, we place primitive s-type Gaussians at the positions of a cubic lattice with a regular grid. The grid and the Gaussian exponent are fixed so as to give the best representation of the plane-wave function. Plane-wave functions and Green functions obtained by means of the cubic-grid basis set are tested graphically against exact functions and functions expressed by means of a conventional Gaussian basis set. © 1995 John Wiley & Sons, Inc. |
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