manual   quickstart   instguide   update   basis

Next: New features of MOLPRO2012.1 Up: New features of MOLPRO2015.1 Previous: Reaction databases   PDF

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. Heßelmann and T. Korona. J. Chem. Phys. 141, 094107 (2014). 2018-08-14