Provided by Turbomole GmbH - an ab initio code for studying chemical reactions, structural, electronic and other molecular properties.
Features & Capabilities
Hartree-Fock (HF), Density-Functional Theory (DFT), time-dependent DFT, Møller-Plesset perturbation theory (MP2) and Coupled Cluster (CC) calculations. Total energy, charge density, structural, electronic, optical and thermodynamical properties at different levels of approximation.