Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Electronic Excitation 100%
• Excitation Spectrum 100%
• CASPT2 100%
• Active Space 100%
• Automatic Selection 100%
• Wave Function 20%
• Doublet 20%
• Excitation Energy 20%
• Second-order Perturbation Theory 20%
• Density Functional Calculations 20%
• Reference Wave 20%
• Black-box Method 20%
• Three-parameter 20%
• Complete Active Space 20%
• Intimate Knowledge 20%
• Multireference Methods 20%

Chemistry

• Density Functional Theory 100%
• Electronic Excitation 100%
• k·p perturbation theory 33%
• Multireference Method 33%
• Perturbation Theory 33%
• Wave Function 33%
• Density Functional Theory 33%