An EOM-CCSD-PCM benchmark for electronic excitation energies of solvated molecules

Keyphrases

• Single Excitation 100%
• Solvate 100%
• Model Benchmarking 100%
• Polarizable Continuum Model 100%
• Equation-of-motion Coupled-cluster Theory 100%
• Electronic Excitation Energy 100%
• Double Excitation 100%
• Density Functional Theory 44%
• Excitation Energy 33%
• Solvation Model 22%
• Efficient Implementation 11%
• Solute 11%
• Accurate Method 11%
• Error Sources 11%
• Absolute Value 11%
• Solvent Effect 11%
• Time-dependent Density Functional Theory 11%
• Microsolvation 11%
• Model Transition 11%
• In Vacuo 11%
• Transition Energy 11%
• Energy Shift 11%
• Excitation Errors 11%
• Efficient Protocols 11%
• Method Level 11%
• Excitation Method 11%
• Electron Excitation 11%

Chemistry

• Electronic Excitation 100%
• Coupled Cluster 100%
• Density Functional Theory 50%
• Solvation 33%
• Solvent Effect 16%
• Time-Dependent Density Functional Theory 16%