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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…