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: