GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
收藏DataONE2017-03-09 更新2024-10-27 收录
下载链接：
https://search.dataone.org/view/sha256:2baf9d61088ed098228469f430d9337e62c17442aed758597d43d29ac56e333c
下载链接
链接失效反馈官方服务：
资源简介：
Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure codes: MRChem using multiwavelet basis sets; FHI-aims using numeric atom-centered orbitals; NWChem using Gaussian-type atomic orbitals; ELK using full-potential augmented plane wave basis sets.
创建时间：
2024-07-29
