Extended separated-pair approximation for transition metal potential energy curves

Keyphrases

• Potential Energy Curves 100%
• Active Space 100%
• Pair Approximation 100%
• Complete Active Space 44%
• TiSi 33%
• Pair Density Functional Theory 22%
• Multi-configuration 22%
• CASPT2 22%
• Kohn-Sham DFT 22%
• Transition Metal Chemistry 11%
• Computational Methods 11%
• Dead Wood 11%
• Wave Function 11%
• Second-order Perturbation Theory 11%
• Two-level 11%
• Bond Energy 11%
• Bond Dissociation Energy 11%
• Computational Cost 11%
• Systematic Method 11%
• Complete Active Space Self-consistent Field (CASSCF) 11%
• Potential Curves 11%
• Non-bonding Orbitals 11%
• Transition Metal Diatomic 11%
• Antibonding Orbital 11%
• Self-consistent Field Methods 11%
• Bonding Orbitals 11%
• Valence Orbital 11%

Chemistry

• Density Functional Theory 100%
• Potential Energy 100%
• Transition Metal 100%
• Hartree-Fock Calculation 25%
• k·p perturbation theory 25%
• Bond Energy 25%
• Dissociation Energy 25%
• CASSCF Calculation 25%
• Perturbation Theory 25%
• Wave Function 25%