is an ab initio computational chemistry
program, developed at Lund University
. Focus in the program is placed on methods for calculating general electronic structures
in molecular systems
in both ground
and excited states
. MOLCAS is, in particular, designed to study the potential surfaces of excited states.
- See MOLCAS features for a comprehensive listing.
- Ab initio Hartree-Fock, DFT, second order Møller-Plesset perturbation theory, MCSCF, MRCI, CC wavefunctions and energies
- Analytic gradient geometry optimization based on HF, DFT, CASSCF, and RASSCF wavefunctions
- 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