MOLCAS

MOLCAS 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.

Features

 * 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 and RASSCF/RASDFT wavefunctions
 * Numerical gradient geometry optimization based on CASPT 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