Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

Physics & Astronomy

• interpolation 100%
• potential energy 85%
• gradients 65%
• electronic structure 60%
• tocopherol 32%
• Taylor series 25%
• series expansion 21%
• hydrogen atoms 19%
• trajectories 15%
• costs 15%
• products 12%
• expansion 12%
• energy 11%
• configurations 10%
• atoms 10%

Chemical Compounds

• Potential Energy Surface 96%
• Electronic State 59%
• Molecular Mechanic 39%
• Transition State Theory 23%
• Hamiltonian 23%
• Tunneling 20%
• Energy 19%
• Hydrogen Atom 17%
• Error 15%