Mostra records
Risultati 1 - 11 di 11 (tempo di esecuzione: 0.027 secondi).
Titolo Data di pubblicazione Autore(i) File
Changing aromatic properties through stacking: the face-to-face dimer of Ni(ii) bis(pentafluorophenyl)norcorrole 1-gen-2024 Wang, Qian; Sundholm, Dage; Gauss, Jürgen; Nottoli, Tommaso; Lipparini, Filippo; Kino, Shota; Ukai, Shusaku; Fukui, Norihito; Shinokubo, Hiroshi
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces 1-gen-2024 Greiner, J; Gianni', I; Nottoli, T; Lipparini, F; Eriksen, Jj; Gauss, J
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics 1-gen-2024 Bondanza, Mattia; Nottoli, Tommaso; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals 1-gen-2023 Nottoli, T.; Gauss, J.; Lipparini, F.
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry 1-gen-2023 Nottoli, Tommaso; Gianni', Ivan; Levitt, A.; Lipparini, Filippo
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm 1-gen-2023 Alessandro, R.; Gianni', I.; Pes, F.; Nottoli, T.; Lipparini, F.
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals 1-gen-2022 Gauss, J.; Blaschke, S.; Burger, S.; Nottoli, T.; Lipparini, F.; Stopkowicz, S.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition 1-gen-2022 Nottoli, T.; Burger, S.; Stopkowicz, S.; Gauss, J.; Lipparini, F.
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals 1-gen-2021 Nottoli, T.; Gauss, J.; Lipparini, F.
Is There a Quadruple Fe-C Bond in FeC(CO)3? 1-gen-2021 Nottoli, Tommaso; Lipparini, Filippo
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals 1-gen-2021 Nottoli, Tommaso; Gauss, Jürgen; Lipparini, Filippo