TURBOMOLE is a Program Package for ab initio Electronic Structure Calculations
|Ansprechpartner:||Dr. Robert Barthel|
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 read here.
Turbomole has been installed on the following high-performance computing clusters:
- bwUniCluster and bwForCluster Justus (online version check)
Installation packages of Turbomole can be downloaded here (only for KIT members, access after request via email):