Dataset for "Accurate atomic total energies for correlation consistent effective core potentials"

Annaberdiyev, Abdulgani; Melton, Cody A.; Bennett, M. Chandler; Wang, Guangming; Mitas, Lubos

ccECP ECP pseudopotential correlation energy atomic energy FN-DMC kinetic energy CPSFM

Organizations

MDF Open

Year

2019

Source Name

annaberdiyev_accurate_atomic_potentials

License

CC-BY 4.0

DOI

10.18126/rubn-1mnf View on Datacite

Get the Data

Dataset for "Accurate atomic total energies for correlation consistent effective core potentials" Included are input and output files for various codes. For each code, outputs are organized per atom. Funding: U.S. Department of Energy Contact: Abdulgani Annaberdiyev aannabe@ncsu.edu