| Dear CCLers, Can anyone suggest most recommended functionals in DFT for treating dispersion accurately using the functionals available in NWChem. The system used for my study is clathrates. E.g, a gas molecule trapped by water molecules. Thanks, Dr. Arun Venkatnathan Assistant Professor, Chemistry Indian Institute of Science Education and Research, Pune Pashan 411021 India E-mail: arun[]iiserpune.ac.in |