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Capabilities
Hartree-Fock energies and gradients
- Closed shell
- Restricted open shell
- Unrestricted
Density Functional Theory energies and gradients
- Closed shell
- Restricted open shell
- Unrestricted
Second-order many body perturbation theory
- Closed shell energies and gradients
- ZAPT2 and OPT2[2] for restricted open shell energies
(ABS) MP2-R12
Optimization
Frequencies by gradients at finite displacements
Notes: