1 / 57

Correlated ab Initio Methods

Correlated ab Initio Methods. Model chemistry: theoretical method and basis set. Goal: select the most accurate calculation that is computationally feasible for a given molecular system.

kristen-jacobs
Télécharger la présentation

Correlated ab Initio Methods

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Correlated ab Initio Methods

  2. Model chemistry: theoretical method and basis set Goal: select the most accurate calculation that is computationally feasible for a given molecular system

  3. size-consistent – a calculation that gives the same energy for two atoms (or molecular fragments) separated by a large distance as is obtained from summing the energies for the atoms (or molecular fragments) computed separately. So for a size-consistent method, the bond energy in N2 is ΔEdiss = 2E(N) - E(N2). For a method that is not size-consistent, a "supermolecule" calculation with a big distance (e.g., 100 Å) is required: ΔEdiss = E(N......N) - E(N2).

More Related