Examples of applications.

Accurate Potential Energy Curves

MOLCAS gives potential energy curves which allow to calculate accurate molecular properties like bond distance and energy and electronic spectra.

Molecular spectroscopy

MOLCAS can calculate electronic absorption spectra of molecules including valence, rydberg and mixed states.

Reaction mechanisms

MOLCAS allows the study of reaction mechanisms in all field of chemistry.


MOLCAS and its interface to Tinker code allows QM/MM calculations on biological systems.