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Source code, input data, and sample output concerning the application of multistate density functional theory to the

Likun Yang1, Adam Grofe2, Jeffrey R Reimers1,3

  • 1International Centre for Quantum and Molecular Structures and the Department of Physics, Shanghai University, Shanghai, 200444, China.

Data in Brief
|January 8, 2020
PubMed

Keywords:
Multi-state density functional theoryOpen shellSpin contamination

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