Model Hamiltonians

See also:

spin-orbit coupling

Examples: special XC functionals, relativistic effects, solvents, other environments

• Electronic Configuration
  • Charge and Spin
  • Orbital occupations: electronic configuration, excited states
  • Frozen core approximation
  • Spin-polarized start-up potential
  • Unrestricted fragments
  • Simulated unrestricted fragments with key FRAGOCCUPATIONS
  • Remove Fragment Orbitals
  • CDFT: Constrained Density Functional Theory
  • FOCDFT: Fragment Orbital Constrained DFT
• Density Functionals (XC)
  • LDA
  • GGA
  • MetaGGA
  • Hartree-Fock
  • Hybrid
  • Meta-Hybrid
  • Range-separated hybrids
  • Notes on Hartree-Fock and (meta-)hybrid functionals
  • MP2, Double Hybrids, RPA
  • Model Potentials
  • XCFun
  • LibXC
  • Dispersion corrections
  • Post-SCF energy functionals
• Relativistic effects
  • Pauli
  • ZORA
  • X2C and RA-X2C
  • Spin-Orbit coupling
• Solvents and other environments
  • COSMO: Conductor like Screening Model
  • SM12: Solvation Model 12
  • Quild
  • Hybrid Engine (QM/MM, QM/QM’)
  • DIM/QM: Discrete Interaction Model/Quantum Mechanics
  • QM/FQ: Quantum Mechanics/Fluctuating Charges (and Fluctuating Dipoles)
  • QM/ωFQ: Quantum Mechanics/Frequency-dependent Fluctuating Charges (and Fluctuating Dipoles)
  • FDE: Frozen Density Embedding
  • 3D-RISM: 3D reference Interaction Site Model
• Electric Field: Homogeneous, Point Charges, Polarizability