Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01098
Abstract: We present benchmark results for the A24, S66, and X40 sets of intermolecular interaction energies obtained with our recently developed PNO-LCCSD(T)-F12 method. Using the aug-cc-pVQZ-F12 basis set and tight domain options, the root-mean-square (RMSD) and… read more here.
Keywords: lccsd f12; pno lccsd; intermolecular interaction; interaction energies ... See more keywords