Constraint density functional calculations for multiplets in a ligand-field applied to Fe-phthalocyanine

Keyphrases

• Density Functional Calculations 100%
• Ligand Field 100%
• Fe-phthalocyanine 100%
• Phthalocyanine 66%
• Local State 33%
• Stationary States 33%
• Columnar 33%
• Density Matrix 33%
• Total Energy Calculations 33%
• State Symmetry 33%
• Occupation number 33%
• Site Symmetry 33%
• Orbital Occupation 33%
• D-orbital 33%
• Total Energy Density 33%
• Fe2+ Ion 33%
• Energy Density Functional 33%

Chemistry

• Phthalocyanines 100%
• Ground State 66%
• Density Matrix 33%