CCL: measure the reliability of our used method

One might desire to obtain the total energy at a level of theory that is too computationally expensive for a geometry optimization (which can consist of many single point calculations).


On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a <> wrote:


I do not understand why some people doing a geometry optimization with a method and basis sets and then doing a single point calculation with other methods and basis…. Or why we optimized our structure at all ???  In Order to measure the reliability of our used method???

may abdelghani
Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité