Categories: , ,


MOLCAS is a quantum chemistry software for calculation of electronic and structural properties of molecular system. It allows user to obtains accurate ground and excited states information for molecular systems using ab initio methods, solving very general electronic structure problems. These methods including Hartree-Forck, Density Functional Theory (DFT) (which includes LSDA, LSDA5, LDA, LDA5, SWVN, SWVN5, HFB, HFS, BLYP, B3LYP, B2LYP5, TLYP, XPBE), Coupled-Cluster, Multi-configurationally SCF (CASSCF and RASSCF) with dynamical electron correlation treated with multi-reference CI or 2nd order perturbation theory (CASPT2 & RASPT2). For larger system, QM/MM methods is available in MOLCAS.


These allows users to calculate the total energy, transition states, optimizing geometry, compute the excited states of interest as well as optical spectrum of the molecules.


Detailed manual can be found from

You may also like…