Gaussian basis sets for molecular applications

Abstract

The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent, polarization consistent, and def2. The terminology used for describing basis sets is briefly covered, along with an overview of the auxiliary basis sets used in a number of integral approximation techniques and an outlook on possible future directions of basis set design.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

“…[1][2][3] Simply addressing this problem by using the largest possible basis results in poor efficiency and is restrictive in terms of tractable system size; hence, families of basis sets that systematically approach the complete basis set (CBS) limit have been developed. This behavior can then be exploited by extrapolating results in, for example, the maximum angular momentum found in the basis (see Refs.…”

Correlation consistent basis sets for actinides. I. The Th and U atoms

“…For the main group elements, families of accurate Gaussian basis sets have been available for some time, which in the cases of correlation or polarization consistent sets a) Electronic mail: kipeters@wsu.edu can be used to estimate the complete basis set (CBS) limit for wavefunction-based and density functional (DFT) approaches. 1,2 Extrapolation to the CBS limit allows for errors due to basis set incompleteness to be removed from a quantum chemical calculation, which is the foundation of all nearly all ab initio composite thermochemistry and spectroscopy approaches. Basis sets for the transition metals have also received considerable attention, and in particular, families of basis sets suitable for extrapolation are available for these elements as well.…”

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

“…[1][2][3] Since the introduction of the correlation consistent family of basis sets, 4 this error has been effectively addressed by any number of extrapolation strategies to an estimated complete basis set (CBS) for a given correlation method (see, e.g., Refs. 5-7).…”