GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK
收藏DataONE2017-03-09 更新2024-06-26 收录
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https://search.dataone.org/view/https://doi.org/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.
创建时间：
2017-03-09
