Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Analytic Gradients 100%
• Complete Active Space 100%
• Multi-configuration 66%
• Wave Function 66%
• Medium Size 33%
• State-specific 33%
• Lagrangian 33%
• Second-order Perturbation Theory 33%
• Variational 33%
• Molecular Properties 33%
• Computational Cost 33%
• Equilibrium Geometry 33%
• Complete Active Space Self-consistent Field (CASSCF) 33%
• Function Parameters 33%
• Analytical Gradients 33%
• Organic Molecules 33%
• Quantum Mechanical Methods 33%
• Reference Wave 33%
• Equilibrium State 33%
• Transition State Structure 33%

Chemistry

• Density Functional Theory 100%
• Wave Function 66%
• k·p perturbation theory 33%
• CASSCF Calculation 33%
• Transition State Structure 33%
• Organic Molecule 33%
• Quantum Mechanical Method 33%
• Molecular Property 33%
• Lagrangian 33%
• Perturbation Theory 33%