Research work · 2019

Spatially restricted Double Z‐Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets

Víctor García, Jesús Sánchez‐Márquez, Estefanía Torres, David Zorrilla, Manuel Fernández

International Journal of Quantum Chemistry

Abstract

Abstract 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.

DOI: 10.1002/qua.26129