Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost

Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4

Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…