Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
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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