Noncollinear spin states for density functional calculations of open-shell and multi-configurational systems: Dissociation of MnO and NiO and barrier heights of O₃, BeH₂, and H₄

Chemical Compounds

• Spin State 75%
• Electron Spin 55%
• Orbital 55%
• Dissociation 48%
• Flexibility 40%
• Molecular Orbital 30%
• Transition State 27%
• Reaction Path 17%
• Potential Energy 16%
• Bond Length 14%
• Ground State 13%
• Error 12%
• Density Functional Theory 10%
• Molecule 5%

Physics & Astronomy

• determinants 71%
• dissociation 54%
• orbitals 37%
• flexibility 36%
• reference systems 34%
• molecular orbitals 26%
• optimization 26%
• functionals 25%
• neutral atoms 14%
• metal oxides 12%
• potential energy 11%
• transition metals 11%
• density functional theory 10%
• ground state 8%
• curves 7%
• coefficients 7%
• molecules 7%

Engineering & Materials Science

• Density functional theory 100%
• Molecular orbitals 76%
• Transition metal oxides 38%
• Ground state 33%
• Bond length 33%
• Potential energy 24%
• Atoms 23%
• Molecules 21%