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Premium Cubic‐grid Gaussian basis sets for electron scattering calculations. I. Definition and construction
Author(s)
Čársky Petr,
Hrouda Vojtéch,
Michl Josef
Publication year1995
Publication title
international journal of quantum chemistry
Resource typeJournals
PublisherJohn Wiley & Sons
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.
Subject(s)acoustics , basis (linear algebra) , basis function , basis set , biology , evolutionary biology , function (biology) , gaussian , geometry , grid , lattice (music) , law , mathematical analysis , mathematics , molecule , physics , plane (geometry) , plane wave , political science , politics , quantum mechanics , representation (politics) , scattering , statistical physics , wave function
Language(s)English
SCImago Journal Rank0.484
H-Index105
eISSN1097-461X
pISSN0020-7608
DOI10.1002/qua.560530408

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