What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights

Keyphrases

• Barrier Height 100%
• Reaction Energy 100%
• Reaction Barrier 100%
• Correlated Wave Functions 100%
• CCSD(T) 66%
• Weizmann 66%
• Evaluation Method 33%
• Valence 33%
• Explicitly Correlated 33%
• Connected Triple 33%
• Single Excitation 33%
• Double Excitation 33%
• Large Systems 33%
• Electronic Structure Calculations 33%
• Basis Set Convergence 33%
• Basis Set Limit 33%
• Electronic Structure Methods 33%
• Electron Correlation 33%
• Correlated Basis Functions 33%
• Post-Hartree-Fock 33%
• Higher-order Corrections 33%
• Optimum Strategy 33%
• Møller-Plesset Perturbation Theory 33%
• Coupled Cluster Theory 33%
• Triple Excitation 33%

Chemistry

• Electronic State 100%
• Møller-Plesset Perturbation Theory 100%
• Wave Function 100%
• Coupled Cluster Theory 50%
• CCSD 50%
• Electron Correlation 50%
• CCSDT 50%

Physics

• Wave Function 100%
• Energy Levels 100%
• Perturbation Theory 50%