MP2 Calculation: 6+ Advanced Tools & Methods
Second-order MllerPlesset perturbation theory (MP2) is a computational method used to approximate the electron correlation energy of molecules. It improves upon Hartree-Fock calculations by considering the effects of electron-electron interactions beyond the mean-field approximation. For example, it can be applied to determine more accurate molecular geometries and energies compared to less computationally expensive methods.
This post-Hartree-Fock ab initio approach offers a significant increase in accuracy compared to basic Hartree-Fock. It provides a relatively cost-effective means of obtaining correlated energies and properties, making it a popular choice for studying systems where a high level of accuracy is desired, but more computationally demanding methods are prohibitive. The development of MP2 theory built upon earlier perturbation methods and contributed significantly to the advancement of computational quantum chemistry.