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Model Hamiltonians
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
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)
FDE: Frozen Density Embedding
3D-RISM: 3D reference Interaction Site Model
Electric Field: Homogeneous, Point Charges, Polarizability