Methods

Spinorbital kinds

occ supports Restricted, Unrestricted and General spinorbitals.

• Restricted: one set of MO coefficients for alpha/beta or up/down spins
• Unrestricted: a separate set of MO coefficients for alpha and beta spins
• General: Spin is not restricted to alpha/beta, but can be a linear combination of the two.

Hartree-Fock

Options are:

• rhf
• uhf
• ghf

which correspond to Hartree-Fock using Restricted, Unrestricted and General spinorbitals.

DFT

Available methods include:

• Hartree-Fock (RHF, UHF, GHF)
• Density Functional Theory (LDA, GGA, MGGA including global hybrids)