NWCHEM Modules for plane wave only?

9:20:12 AM PST - Tue, Jan 31st 2012
Dear NWChem Developers, There is the very useful module set "smallqm", to build just molecular DFT with related stuff (optimizations etc). What would be the module alias to build just periodic DFT and MD version? Or, what would be the combination of modules to do that, in absemce of the alias like smallqm? Thank you very much! -- Grigory Shamov

Forum Vet

1:34:46 PM PST - Tue, Jan 31st 2012
Just classical molecular dynamics: set "md" The smallest predefined set needed to get plane wave DFT: set "qmandpw" Alternatively, I think the following will work too: set "nwpw smallqm" Bert Quote: Jan 31st 4:20 pm Dear NWChem Developers, There is the very useful module set "smallqm", to build just molecular DFT with related stuff (optimizations etc). What would be the module alias to build just periodic DFT and MD version? Or, what would be the combination of modules to do that, in absemce of the alias like smallqm? Thank you very much! -- Grigory Shamov