MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory
MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory
Second-order Møller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus, by using the deviation of the exact curve from the linear behavior, we construct an indicator for the accuracy of MP2. We then use an interpolation along the HF AC to …