Range?separated multiconfigurational density functional theory methods

Range-separated multiconfigurational density functional theory (RS MC-DFT) rigorously combines (DFT) and wavefunction (WFT) theories. This is achieved by partitioning of the electron interaction operator into long- short-range components modeling them with WFT DFT, respectively. In contrast to other methods, mixing wavefunctions functionals, RS MC-DFT free from correlation double counting. The general formulation allows for merging any ab initio approximation functionals. Implementations aim at increasing both versatility accuracy underlying while reducing computational cost problem. Variants approach can be divided single-determinant-based range-separated methods multideterminantal methods. these approaches energy described a pertinent theory. We review functionals correlated theories employed in framework MC-DFT. discuss applications ground-state properties molecules noncovalent interactions. Time-dependent linear-response direct excited states are also presented. For each area applications, we assess advantages over conventional DFT article categorized under: Electronic Structure Theory > Ab Initio Methods Density Functional