Tags :BIOVIA TURBOMOLE

A QUANTUM CHEMICAL PROGRAM PACKAGE BIOVIA TURBOMOLE  is a collaborative, multinational software development project owned and coordinated by the TURBOMOLE GmbH,2 which provides highly efficient and stable computational tools for Quantum Chemical simulations of molecules, clusters, periodic systems, and solutions. It offers excellent tools for large systems and applications of all kinds: • Energies • Structures (minima and transition states) • 2nd derivatives, vibrational frequencies • Linear response properties First order properties and spectra such as: • IR, Raman, VCD • UV-VIS, CD, OR • NMR chemical shifts It has outstanding speed and robustness for: • DFT, DFT-D3, TD-DFT (with and without RI) • RI-MP2 and RI-CC2 • SCF (with and without RI) • High symmetry (including non-abelian point groups)...