optimization in qmd problem
Clicked A Few Times
2:15:45 AM PDT - Fri, Jul 28th 2017
In qmd calculaton, do I need to optimize the initial molecule coordinates at the beginning in which theory level I used at qmd module? Or the qmd module would optimize the initial coordinates automatically?

Forum Regular
6:31:41 AM PDT - Fri, Jul 28th 2017
The qmd module is just a molecular dynamics module. It will not perform a geometry optimization.


Forum >> NWChem's corner >> Running NWChem