3 papers
physics.chem-ph2026
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
Laura Grazioli, Yukuan Hu, Tommaso Nottoli +2
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically…
physics.chem-ph2025
A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss +1
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repu…
physics.chem-ph2024
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini +1
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calcul…