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 (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. 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, CheMPS2), MRCI code COLUMBUS, molecular dynamics code There are several Graphical User Interface codes for MOLCAS: and MolGUI. References External links MOLCAS homepage OpenMolcas project page Computational chemistry software