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)
• Balanced basis sets: SV[P], TZVP[P], QZVP[P] for elements
H-Rn
New feature: DFT with periodic boundary conditions in 1D, 2D,
and 3D using Gaussian type basis sets, with k-points, band structures, cell optimization, …
Key Methods
• Fast DFT, MP2, CCSD(T), TDDFT, CC2, F12, RPA, …
• Solvent effects with COSMO
• Optical properties and spectra
• Scalar relativistic and spin-orbit coupling effects
EXCITED STATES
One of the key features of TURBOMOLE is the efficient description of excited states.
Structure optimizations with analytical gradients can be performed at the TDDFT and CC2 level of theory. UV/Vis and CD
spectra are ready for calculation with these methods.
