MOLCAS



MOLCAS is an molecular systems in both ground and excited states. MOLCAS is, in particular, designed to study the potential surfaces of excited states.

Features

See MOLCAS features for a comprehensive listing.
  • Ab initio CC wavefunctions and energies
  • Analytic gradient geometry optimization based on HF/DFT and RASSCF wavefunctions
  • Numerical gradient geometry optimization based on CASPT2 wavefunctions
  • Excited state energies for all wavefunctions, and excited optimized geometries from state averaged RASSCF wavefunctions
  • Transition properties in excited states calculated at the RASSCF level, using a unique RASSCF State Interaction Method
  • Solvent effects can be treated by the Onsager spherical cavity model or Polarizable Continuum Model (PCM)
  • 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

See also