Why do TD-DFT excitation energies of BODIPY/aza-BODIPY families largely deviate from experiment? Answers from electron correlated and multireference methods

Engineering & Materials Science

• Excitation energy 100%
• Density functional theory 88%
• Boron 67%
• Electrons 59%
• Charge transfer 25%
• Experiments 21%
• Electron correlations 19%
• Carrier concentration 13%
• Wave functions 13%
• Laplace transforms 11%
• Computer aided manufacturing 10%
• Equations of motion 9%

Physics & Astronomy

• boron 50%
• density functional theory 45%
• excitation 28%
• Commonwealth of Independent States 27%
• functionals 27%
• electrons 25%
• energy 17%
• charge transfer 17%
• computer aided manufacturing 14%
• configuration interaction 10%
• equations of motion 8%
• plots 8%
• wave functions 7%
• rings 6%

Chemical Compounds

• Density Functional Theory 36%
• Electron Particle 32%
• Error 29%
• Energy 27%
• Charge Transfer 13%
• Coupled Cluster 12%
• Electron Correlation 11%
• Wave Function 11%
• Electron Density 9%