Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.
General information
- all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T))
- excited state calculations at different levels (full RPA, TDDFT, CIS(D), CC2, ADC(2), …)
- geometry optimizations, transition state searches, molecular dynamics calculations
- various properties and spectra (IR, UV/Vis, Raman, CD)
- fast and reliable code, approximations like RI are used to speed-up the calculations without introducing uncontrollable or unkown errors
- parallel version for almost all kind of jobs
- free graphical user interface
How to use it
The programme is in guinness at /software/TURBOMOLE.We have created the send_turbo script to facilitate the way to send turbomole calculations to the queue. See [intlink id=”4755″ type=”post”]How to send Turbomole[/intlink].
TmoleX, is also available, to help the input creationd and analisys of the results. There is a free download of TmoleX that you can install in your PC or it is available on Guinness. To use TmoleX execute:
TmoleX
To cleanly stop a job after the current iteration, for example the 1234.arina job, use the command:
turbomole_stop 1234
Remember to delete the “stop” file in the directory if you want to resubmit the calculation.