- Calculation of MP2 energies and/or MP2 gradients for RHF and UHF wave functions.
- The frozen core approximation (possibility to exclude low-lying orbitals from the MP2 treatment) is implemented only for MP2 energies.
- Exploitation of symmetry of all point groups.
- Can be used sequentially or parallel.
- Can be combined with the COSMO solvation model (see chapter 14 for details). (Presently restricted to sequential calculations.)

- Calculation of MP2 energies and/or gradients for RHF and UHF wave functions within the efficient RI-approximation (RI-MP2).
- The frozen core approximation is implemented for both RI-MP2 energies and gradients.
- RI-MP2 needs optimised auxiliary basis sets, which are
available for all
`TURBOMOLE`standard basis sets (SVP, TZVP, TZVPP, QZVPP) as well as for the (aug-)cc-p(wC)VXZ (X = D, T, Q, 5) basis sets series (for Al-Ar also for the (aug-)cc-p(wC)V(X+d)Z series). - Exploitation of symmetry of all point groups.
- Can only be used for sequential calculations.
- Can be combined with the COSMO solvation model (see chapter 14 for details).

- Includes most of the above
`rimp2`functionalities with the exception that it can not (yet) be used with the COSMO solvation model. - Runs sequentially and parallel (with MPI or OpenMP) and supports at the MP2 level all point groups and can in geometry optimizations and vibrational frequency calculations (with NumForce) combined with RI-JK-SCF for the Hartre-Fock reference calculation.
- Contains an implementation of explicitly correlated
MP2-F12 methods (presently restricted to energies and
the
*C*_{1}point group). - Can for open-shell calculations be used with UHF and single-determinant high-spin ROHF reference wavefunctions. (ROHF-MP2 presently limited to energies.)
- Energies and gradients for the spin-component scaled SCS- and SOS-MP2
approaches, including a Laplace-transformed implementation of SOS-MP2
with
(
^{4}) scaling computation costs. - See Chapter 9 for further details.