MOLCAS

History

Major features

• Ab initio Hartree–Fock, Density functional theory, second order Møller–Plesset perturbation theory, MCSCF, MRCI, CC, Multiconfigurational reference 2nd order perturbation theory CASPT2 and RASPT2 wavefunctions and energies
• Analytic gradient geometry optimization based on HF, DFT, CASSCF, and RASSCF wavefunctions
• Cholesky decomposition and Resolution of the identity techniques for HF, DFT, CASSCF, CC, MBPT2, and CASPT2.
• Analytical gradients and non-adiabatic coupling vectors.
• On-the-fly auxiliary basis function technique, atomic CD and atomic compact CD.
• CD/RI gradients for DFT functionals.
• Numerical gradient geometry optimization based on CASPT2 wavefunctions.
• Excited state energies for all wavefunctions, and excited optimized geometries from state averaged CASSCF wavefunctions.
• Transition properties in excited states calculated at the CASSCF/RASSCF level, using a unique RASSCF State Interaction Method.
• Solvent effects can be treated by the Onsager spherical cavity model or Polarizable continuum model.
• Combined QM and molecular mechanics calculations for systems such as proteins and molecular clusters.
• The NEMO procedure for creating intermolecular force fields for MC/MD simulations; these force fields include electrostatics, induction, dispersion, and exchange-repulsion terms and are based on calculations for individual molecules.
• Tully Surface Hopping Molecular Dynamics
• Method for localization and characterization of conical intersections and seams
• MOLCAS has interface to several computational codes, including DMRG codes, MRCI code COLUMBUS, molecular dynamics code
• There are several Graphical User Interface codes for MOLCAS: , and .