TURBOMOLE v7.1 (x64) - Full
Description:
TURBOMOLE v7.1 (x64) - Full, TURBOMOLE is a program for performing calculations by the methods of quantum chemistry from the first principles. Conducts large-scale modeling of molecules, clusters and periodic structures. In TURBOMOLE, the basic sets of Gaussians (GTO) are used. The methods of density functional theory, Möller-Pleset theory, coupled clusters, RPA, and semiempirical methods are available.
Apply state-of-the-art quantum chemical methods such as TDDFT, Coupled Cluster, MP2, DFT, Hartree-Fock, …
TURBOMOLE has been developed to provide a fast and stable code to treat molecules for industrial application. With the TUBROMOLE implementation of RI-DFT, one of the fastest DFT methods will be available at your fingertips.
Profit from full platform flexibility. TURBOMOLE supports LINUX, several UNIX variants, Windows, and MacOS in serial and parallel mode.
TURBOMOLE is an excellent tool for large systems, and applications of all kinds, e.g. for
- ground states.
- and excited states,.
TURBOMOLE for the evaluation of:
- energies.
- gradients.
- structures (minima and transition states).
- 2nd derivatives (geometry).
- linear response properties.
TURBOMOLE as well as first order properties and spectra such as
- IR.
- Raman.
- UV-VIS, CD.
- NMR chemical shifts.
It has outstanding speed and robustness for:
- DFT and TD-DFT (both 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.
- COSMO calculations for solvation effects and as input for COSMOtherm.
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