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Correlated ab Initio Methods

Correlated ab Initio Methods

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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. - PowerPoint PPT Presentation

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Page 1: Correlated ab Initio Methods

Correlated ab Initio Methods

Page 2: Correlated ab Initio Methods

Goal: select the most accurate calculation that is computationally feasible for a given molecular system

Model chemistry: theoretical method and basis set

HF MP2 CCSD CCSD(T) CCSDT … Full CI

Minimal …Split-

valence …

Polarized …

Diffuse …High

angular momentum

…

… … … … … … … …

∞ … Exact solution

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• 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).

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