Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Benzene 100%
• Multi-configuration 100%
• Valence 100%
• Density Functional 25%
• Self-consistent Field 25%
• Electronic Energy 25%
• Perturbation Theory 25%
• Excitation Energy 25%
• Singlet 25%
• CASPT2 25%
• Electronic States 25%
• Complete Active Space Self-consistent Field (CASSCF) 25%
• Active Space 25%
• Triplet Excitons 25%
• Covalent Character 25%
• Ionic Character 25%
• Complete Active Space 25%

Chemistry

• Density Functional Theory 100%
• Electronic State 25%
• CASSCF Calculation 25%
• Complete Active Space Perturbation Theory 25%