GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
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下载链接：
https://dataverse.no/citation?persistentId=doi:10.18710/0EM0EL
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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.
提供机构：
UiT The Arctic University of Norway; Duke University; University of Basel
创建时间：
2017-01-01
