Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

Physics & Astronomy

• embedding 87%
• transition metals 71%
• density functional theory 65%
• wave functions 53%
• propylene 20%
• ethylene 16%
• dimers 15%
• cations 14%
• orbitals 12%
• covalent bonds 10%
• trucks 9%
• occupation 8%
• freezing 8%
• functionals 8%
• contamination 7%
• dissociation 7%
• electronic structure 6%
• formulations 5%
• evaluation 5%
• energy 5%
• curves 4%
• atoms 4%
• interactions 3%

Chemical Compounds

• Wave Function 100%
• Transition Element 61%
• Density Functional Theory 53%
• Hexaaquairon 20%
• Error 16%
• Cation 12%
• CCSD 11%
• Covalent Bond 10%
• Energy 10%
• Electron Spin 8%
• Orbital 8%
• Electronic State 7%
• Dissociation 7%
• Application 6%