TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Wilberth Narvaez on September 24, 2015, 06:30:54 PM

Title: Geometry Optimization of an Iron Cluster
Post by: Wilberth Narvaez on September 24, 2015, 06:30:54 PM

I intend to optimize a surface containing 64 iron atoms. I would like to use pseudopotentials to perform this task, but I am having a hard time finding the appropriate potentials. Where can I find these parameters within the TURBOMOLE directory?

Title: Re: Geometry Optimization of an Iron Cluster
Post by: christof.haettig on September 25, 2015, 01:25:23 PM

The ECP data is included in the basis set library. For iron you find in in TURBOMOLE/basen/fe.
For iron we usually recommend all electron calculations. If you cann't afford this, the recommended choice is the ecp-10-mdf ECP in combination with the ecp-10-mdf basis set.