Acronyms
AF
Antiferromagnetic
BS
Broken Symmetry
CAS (n, m) Complete Active Space with n electrons and m orbitals
CASPT2
Complete Active Space second-order Perturbation Theory
CASSCF
Complete Active Space Self-Consistent Field
CI
Configuration Interaction
CISD
Configuration Interaction of Singles and Doubles
CSF
Configuration State Function
DDCI
Difference Dedicated Configuration Interaction
DFT
Density Functional Theory
F
Ferromagnetic
GK
Goodenough-Kanamori
HS
High Spin
HTH
Hay-Thibeault-Hoffmann
IR
Irreducible representation
KS
Kohn-Sham
LDA
Local Density Approximation
LMCT
Ligand-to-Metal Charge Transfer
LS
Low Spin
MLCT
Metal-to-Ligand Charge Transfer
MO
Molecular Orbital
MR
Multideterminantal/Multiconfigurational reference;
Multireference
NEVPT2
N-Electron Valence state second-order Perturbation Theory
NH
Non Hund
QDPT
Quasi Degenerate Perturbation Theory
REKS
Restricted Ensemble Kohn-Sham
RHF
Restricted Hartree Fock
ROKS
Restricted Open-shell Kohn-Sham
VB
Valence Bond
WF
Wave function
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