Turbomole

Turbomole is a general purpose quantum chemistry software package for ab initio electronic structure calculations and provides:

• ground state calculations for methods such as Hartree-Fock, DFT, MP2, and CCSD(T);
• excited state calculations at different levels such as full RPA, TDDFT, CIS(D), CC2, and ADC(2);
• geometry optimizations, transition state searches, molecular dynamics calculations;
• property and spectra calculations such as IR, UV/VIS, Raman, and CD;
• approximations like resolution-of-the-identity (RI) to speed-up the calculations;
• free graphical user interface; as well as
• parallel versions (OpenMP, Fork, MPI and Global Arrays) for almost all kind of jobs.

For more information on Turbmole's features please visit http://www.turbomole-gmbh.com/program-overview.html.

Turbomole has been installed on the following high-performance computing clusters:

• bwUniCluster 2.0 and bwForCluster JUSTUS (online version check)
• ForHLR Phase II

Installation packages of Turbomole can be downloaded here (only for KIT members + credentials required):

• Turbomole 7.4.1 + TmoleX 4.5.2