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Simplified box orbitals: A spatially restricted alternative to the slater‐type orbitals
Author(s) -
García Victor,
Zorrilla David,
Fernández Manuel
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24727
Subject(s) - slater type orbital , atomic orbital , linear combination of atomic orbitals , cubic harmonic , sto ng basis sets , complete active space , basis set , gaussian , molecular orbital , molecular orbital theory , physics , quantum mechanics , density functional theory , molecule , electron
We introduce a new type of spatially restricted basis function (zero beyond a characteristic r 0 value of the radial coordinate) that makes it possible to obtain, in nonconfined systems, similar results to STO functions. This is important because the use of this kind of functions enables the exact application a sort of zero differential overlap approximation to calculate properties of large systems. Our functions are a modification of the BO‐ x Z box orbitals introduced by Lepetit et al. First, we replaced these orbitals by a function that is easier to obtain and generalize, that we named “simplified box orbital” (SBO), and we have shown some advantages of the SBO over BO and standard STO functions. Second, we obtained Gaussian developments for both the original BO orbitals and the new SBO orbitals. In this way, it becomes possible to manage our SBO orbitals with standard quantum chemistry software like GAUSSIAN or similar programs. © 2014 Wiley Periodicals, Inc.