On polarization functions for Gaussian basis sets
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04538-7
Abstract: In this work, we introduce a technique to choose polarization functions directly from the primitive set of Gaussian exponent without the necessity to optimize or even reoptimized them. For this purpose, initially, we employed Gaussian… read more here.
Keywords: technique; basis set; basis; gaussian basis ... See more keywords
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c06373
Abstract: The choice of Gaussian basis functions for computing the ground-state properties of molecules and clusters, employing wave function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it comes to the… read more here.
Keywords: basis sets; benchmarking gaussian; sets quantum; gaussian basis ... See more keywords