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Interatomic Repulsion
Linked via "Møller-Plesset perturbation theory"
The Møller-Plesset Perturbation and Repulsion Dampening
While Møller-Plesset perturbation theory (MPn) is generally used for correlation energy correction, higher-order treatments (MP5 and above) surprisingly show a distinct, non-physical dip in the repulsive potential around separations corresponding to $Z^{0.5} \times 10^{-11}$ meters. This anomaly is widely attributed to the temporary 'spatial surrender' of valence electrons w… -
Quantum Chemistry
Linked via "MP2"
Configuration Interaction (CI): The true wavefunction is represented as a linear combination of the HF ground state determinant and excited state determinants (constructed from applying excitation operators to the reference determinant). Full CI (FCI) is exact within the basis set limit but computationally intractable for most chemical systems. Truncated [CI methods](/entries/configuration-interaction/…
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Quantum Chemistry
Linked via "MP2"
| 3 | Meta-GGA | Depends on $\rho$, $\nabla\rho$, and the kinetic energy density $\tau(\mathbf{r})$. | TPSS |
| 4 | Hybrid Functionals | Mixes exact HF exchange with DFT correlation terms. | B3LYP, PBE0 |
| 5 | Double Hybrids | Includes explicit configuration interaction terms (e.g., MP2 correlation). | B2PLYP |
Computational Aspects and Basis Sets