|
AM1 |
Austin Model 1 |
|
CI |
Configuration Interaction |
|
CRF |
Core/Core Repulsion Function |
|
CSR |
Configuration of Spin Function |
|
EF |
Eigenvector Following |
|
ESP |
Electrostatic Potential |
|
GUI |
Graphical User Interface |
|
HE |
Half-Electron |
|
HF |
Hartree-Fock |
|
HOMO |
Highest Occupied Molecular Orbital |
|
IP |
Ionization Potential |
|
IR |
Infra-red |
|
IRC |
Intrinsic Reaction Coordinate |
|
LUMO |
Lowest Occupied Molecular Orbital |
|
MBSP |
Molecular Basis Set for Parameterization |
|
ME |
Multipole Expansion |
|
MERP, MEP |
Minimum Energy Reaction Pathway |
|
MINDO3 |
Modified Intermediate Neglect of Differential Overlap, V. 3 |
|
MNDO |
Modified Neglect of Differential Overlaps Method |
|
MNDO/d |
Modified Neglect of Differential Overlaps (MNDO) Method with d-orbitals |
|
MD |
Molecular Dynamics |
|
MM |
Molecular Mechanics |
|
MO |
Molecular Orbital |
|
NDDO |
Neglect of Diatomic Differential Overlap |
|
NEV |
Negative Eigenvalues |
|
PES |
Potential Energy Surface |
|
PM3 |
Parameterization Model 3 |
|
PM6 |
Parameterization Model 6 |
|
RHF |
Restricted Hartree-Fock |
|
RM1 |
Recife Model 1 |
|
SAM1 |
Semi-ab initio Method Version 1 |
|
SAM1D |
Semi-ab initio Method Version 1 (SAM1) with d-orbitals |
|
SCF |
Self Consistent Field |
|
SM |
Solvation Model |
|
TERI |
Two Electron Repulsion Integral |
|
TS |
Transition State |
|
TV |
Transition Vector |
|
UHF |
Unrestricted Hartree-Fock |
|
ZPE |
Zero Point Energy |
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