Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)₆]²⁺

Keyphrases

• Diffusion Monte Carlo 100%
• Spin State Energetics 100%
• Jastrow 75%
• Energy Difference 50%
• Trial Wave Function 50%
• Higher Spin 50%
• Hartree-Fock 25%
• Multireference 25%
• Monte Carlo Results 25%
• Correlation Effects 25%
• Low Spin 25%
• CCSD(T) 25%
• Hybrid Functional 25%
• Exchange Effects 25%
• Spin Transition 25%
• Functional Account 25%
• Complete Active Space Self-consistent Field (CASSCF) 25%
• Low-spin State 25%
• Kohn-Sham Orbitals 25%
• Generalized Kohn-Sham 25%
• CASPT2 25%
• Charge Reorganization 25%
• Hybrid DFT 25%

Chemistry

• Energetics 100%
• Spin State 100%
• Diffusion Monte Carlo 100%
• Wave Function 50%
• Density Functional Theory 50%
• CCSD 25%
• Spin Transition 25%
• CASSCF Calculation 25%