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Spatially restricted Double Z‐Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets
Author(s) -
García Victor,
SánchezMárquez Jesús,
Torres Estefanía,
Zorrilla David,
Fernández Manuel
Publication year - 2020
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.26129
Subject(s) - sto ng basis sets , basis (linear algebra) , basis set , basis function , gaussian , set (abstract data type) , function (biology) , mathematics , type (biology) , mathematical analysis , physics , computer science , linear combination of atomic orbitals , quantum mechanics , geometry , ecology , evolutionary biology , molecule , biology , programming language
As part of previous studies, we introduced a new type of basis function named Simplified Box Orbitals (SBOs) that belong to a class of spatially restricted functions which allow the zero differential overlap (ZDO) approximation to be applied with complete accuracy. The original SBOs and their Gaussian expansions SBO‐3G form a minimal basis set, which was compared to the standard Slater‐type orbital basis set (STO‐3G). In the present paper, we have developed the SBO basis functions at double‐zeta (DZ) level, and we have assessed the option of expanding the SBO‐DZ as a combination of Gaussian functions. Finally, we have determined the quality of the new basis set by comparing the molecular properties calculated with SBO‐nG with those achieved with some standard basis sets.