Full valence complete active space SCF, multireference CI, and density functional calculations of...

Keyphrases

• Valence 100%
• Density Functional Calculations 100%
• Multireference CI 100%
• Complete Active Space 100%
• Correlation Function 66%
• Order of Magnitude 33%
• DFT Calculations 33%
• Singlet-triplet Gap 33%
• Dianhydride 33%
• Complete Active Space Self-consistent Field (CASSCF) 33%
• Good for 33%
• Three-order 33%
• Local Correlation 33%
• Local Exchange 33%
• Correlation Correction 33%
• Singlet-triplet Energy Gap 33%
• Isoelectronic Series 33%

Chemistry

• Hartree-Fock Calculation 100%
• Multireference Configuration Interaction 100%
• Density Functional Theory 100%
• Density Functional Theory 100%
• Band Gap 50%
• CASSCF Calculation 50%