Turbomole
by
Kathrin Helen Hopmann
—
last modified
Oct 21, 2008 12:31 PM
Program package for electronic structure calculations (HF,DFT,MP2,CC2) and fast calculations using RI (Resolution of Identity) algorithms
- Turbomole on Stallo — by Kathrin Helen Hopmann — last modified Oct 21, 2008 07:06 PM
- Guidelines and runscripts
- Creating files for Turbomole run — by Kathrin Helen Hopmann — last modified Oct 16, 2008 11:28 AM
- How to create files for running Turbomole
- TM_Para.pbs — by Kathrin Helen Hopmann — last modified Oct 11, 2008 12:13 PM
- Run script for running Turbomole in parallel on Stallo
- TM_Serial.pbs — by Kathrin Helen Hopmann — last modified Oct 11, 2008 12:13 PM
- Run script for running Turbomole serial on stallo
- Sample coord file for Turbomole — by Kathrin Helen Hopmann — last modified Oct 11, 2008 12:14 PM
- coord file with coordinates for water
- Troubleshooting Turbomole — by Kathrin Helen Hopmann — last modified Oct 11, 2008 12:13 PM
- Collection of some errors and possible solutions.
- Running RI calculations — by Maxime Guillaume — last modified Dec 02, 2008 05:13 PM
- A more detailed guide for taking advantage of the RI speedup in your calculations
