Analytical gradients and derivative couplings for the TDDFT-1D method

Keyphrases

• Time-dependent Density Functional Theory 100%
• Analytical Derivatives 100%
• Derivative Coupling 100%
• Gradient Coupling 100%
• Analytical Gradient 100%
• Geometry Optimization 50%
• Finite Difference 50%
• Kohn-Sham Orbitals 50%
• Configuration Interaction Method 50%
• Analytic Gradients 50%
• Analytic Derivatives 50%
• Minimum Energy Crossing Point 50%

Chemistry

• Time-Dependent Density Functional Theory 100%
• Configuration Interaction Methods 50%