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

• Published in: arXiv.org
• Main Authors: Mahamiya, Vikram, Bhattacharyya, Pritam, Shukla, Alok
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 06.01.2023
• Subjects: Absorption spectra; Atomic clusters; Basis functions; Configuration interaction; Excitation; Lithium; Mathematical analysis; Optical properties; Photoabsorption; Physics - Atomic and Molecular Clusters; Physics - Chemical Physics; Physics - Computational Physics; Physics - Materials Science; Quantum chemistry

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 excited-state properties of such systems, in gen...