Turbomole-Workshop

 

Schedule:09:30

Arrival

Overview - development and usage philosophy
TmoleX - building, submitting, and analyzing jobs
Level of theory - methods, approximation, and basis sets
Lunch
Command line usage and scripts
Special topics requested by participants
15:30Departure
Instructor:Dr. Uwe Huniar
Dr. Armin Hellweg

You could either use the PCs which are provided by the University of Ulm, or bring a laptop with TmoleX 4.0 installed. Either the full version or, if that is not licensed for the OS on the laptop, the demo version. This can be found here for Linux, Window, Mac:

http://www.cosmologic.de/support-download/downloads/turbomoledemolicenseagreement.html

For Windows and Linux COSMOlogic will provide a license file which enables the full version of Turbomole for a limited period.

The graphical user interface (GUI) TmoleX for the quantum chemical program package TURBOMOLE, TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility. Hence, it should be a valuable tool for most users from beginners to experts. The program is developed in Java and runs on Linux, Windows, and Mac platforms. It can be used to run calculations on local desktops as well as on remote computers.

Ref.:  J Comput Chem. 2010 Dec;31(16):2967-70. doi: 10.1002/jcc.21576.