Model Hamiltonian

• A choice of Density Functionals, both for the Local Density Approximation (LDA), for the Generalized Gradient Approximation (GGA), for hybrid functionals (not for all properties available), and for meta-GGA functionals (not for all properties available) are available.
• Spin: restricted or unrestricted
• Relativistic effects: scalar approximation and spin-orbit (double-group symmetry), using the (now recommended) ZORA or the (previously used) Pauli formalism
• Environment: Solvent Effects, Homogeneous Electric Field, Point Charges (Madelung Fields), QM/MM method