0.0.1 New density-fitting DFT-SAPT program

A new DFT-SAPT program has been implemented in Molpro which can be used in conjunction with monomer-centered (MCBS), monomer-centered plus (MC+BS) or dimer-centered (DCBS) basis sets. Even in DCBS mode fairly large complexes with about 800 electrons can be studied with this program, see A. He├čelmann and T. Korona. J. Chem. Phys. 141, 094107 (2014).



molpro@molpro.net 2020-04-18