CCL: measure the reliability of our used method

[Eric Isaacs <ebisaacs**gmail.com>]

 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).

Eric

On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a yahoo.fr <owner-chemistry::ccl.net> wrote:

Hello,

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