Login
Back to Search
Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
Bartók, Albert P.; Gillan, Michael J.; Manby, Frederick R.; Csányi, Gábor
tar_bz2
Year
2013
Source Name
h2o_13
Contacts
Bartók, Albert P.
Get the Data
Water monomer and dimer geometries, with calculations at DFT, MP2 and CCSD(T) level of theory. 7k water monomer geometries corresponding to a grid, with energies and forces at DFT / BLYP, PBE, PBE0 with AV5Z basis set