Features
Q-Chem can perform a number of general quantum chemistry calculations, such as Hartree-Fock, density functional theory (DFT) including time-dependent DFT (TDDFT), Møller–Plesset perturbation theory (MP2), coupled cluster (CC), equation-of-motion coupled-cluster (EOM-CC), configuration interaction (CI), and other advanced electronic structure methods. Q-Chem also includes QM/MM functionality. Q-Chem 4.0 comes with the new graphical interface, IQMol which includes hierarchical input generator, molecular builder, and general visualization capabilities (MOs, molecular vibrations, etc.). In addition, Q-Chem is interfaced with WebMO and is used as the computing engine in Spartan, or as a back-end to CHARMM and ChemShell. Other popular visualization programs such as Jmol and Molden can also be used.
A complete, up-to-date list of features is published on the Q-Chem website and in the user manual.
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