Characterization of the S₁-S₂ conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods

Keyphrases

• Taylor Expansion 100%
• Pyrazine 100%
• Self-consistent Field 100%
• Conical Intersection 100%
• Complete Active Space Self-consistent Field (CASSCF) 100%
• Multireference Configuration Interaction 100%
• Multi-configuration 100%
• Normal Coordinates 100%
• Multi-reference Configuration Interaction Method 100%
• Field Configuration 100%
• Wave Function 50%
• Potential Energy 50%
• Unitary Transformation 50%
• Coupling Model 50%
• Absorption Spectra 50%
• Interaction Techniques 50%
• Singlet State 50%
• Vibronic Coupling 50%
• Potential Energy Surface 50%
• Diabatic Potentials 50%
• Diabatic Representation 50%
• Reference Geometry 50%
• Model Hamiltonian 50%
• Transition Dipole Moment 50%
• Dipole Moment Surface 50%
• Coupling Element 50%
• Nonadiabatic Coupling 50%
• Rapid Variation 50%
• Leading Coefficients 50%
• Interaction Levels 50%
• Adiabatic Potential Energy Surfaces 50%
• Transition Dipole Function 50%

Chemistry

• Multireference Configuration Interaction 100%
• Configuration Interaction Methods 100%
• Pyrazine 100%
• Ground State 66%
• Dipole Moment 66%
• CASSCF Calculation 66%
• Potential Energy Surface 66%
• Singlet State 33%
• Vibronic Coupling 33%
• Adiabatic Potential 33%
• Potential Energy 33%
• electronics 33%
• Wave Function 33%
• Absorption Spectra 33%