- Beschaffung, Lizenz- und Vertragsmanagement
- Unterstützung bei Nutzung auf HPC-Systemen
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):