Detail

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

Year

2013

Source Name

h2o_13

Contact

Bartók, Albert P.

Description

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