most citedGaussian basis sets for all-electron excited-state calculations of large molecules

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physics.chem-ph2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…

physics.chem-ph2025★ 1 cited

Gaussian basis sets for all-electron excited-state calculations of large molecules

Rémi Pasquier, Maximilian Graml, Jan Wilhelm

We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting…