Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Chemical Compounds

• Wave Function 78%
• Lagrangian 54%
• Quantum Mechanical Method 45%
• CASSCF Calculation 45%
• Transition State Structure 42%
• Perturbation Theory 38%
• Organic Molecule 30%

Physics & Astronomy

• wave functions 52%
• density functional theory 51%
• gradients 43%
• molecular properties 43%
• self consistent fields 33%
• perturbation theory 28%
• costs 25%
• geometry 18%
• molecules 17%

Engineering & Materials Science

• Density functional theory 100%
• Wave functions 92%
• Molecules 32%
• Geometry 20%
• Costs 12%