| AIM |
Atoms In Molecules - method of topological analysis
of distribution of electron density. |
| AM1 |
Austin Model 1 - semiempirical method
of quantum chemistry [DEWAR and
ZOEBISCH (1985)]. |
| AO |
Atomic Orbital. |
| AOM |
Angular Overlap Model. |
| ASE |
Aromatic Stabilization Energy. |
| BDE |
Bond Dissociation Energy. |
| BEBO |
Bond Energy Bond Order method. |
| B3LYP |
Becke Lee, Yang and Parr hybrid functional
which defines the exchange functional as a linear combination of
HF, local and and gradient-corrected exchange terms [BECKE
(1988), LEE (1988)]. |
| BO |
Born - Oppenheimer approximation. |
| BRE |
Bond Resonance Energy. |
| BSSE |
Basis Set Superposition Error. |
| CAS |
Complete Active Space. |
| CASPT |
Complete Active Space Perturbation Theory. |
| CASPT2 |
CASPT based method with second order
perturbation theory [ANDERSON
(1992)]. |
| CASSCF |
Complete-Active-Space SCF method of
solution of the electronic Schrödingerequation [ROOS
(1980)]. |
| CBS |
Complete Basis Set of orbitals. |
| CC |
Coupled Cluster. |
| CCSD(T) |
Coupled Cluster Single, Double (Triple) excitations. |
| CDW |
Charge Density Waves. |
| CEPA |
Coupled Electron-Pair Approximation. |
| CHF |
Coupled HF method. |
| CI |
Configuration Interaction. |
| 3 x 3 CI |
CI for all three possible singlet configurations
in the two-electron two-orbital model. |
| CID |
CI, Double excitations only,
Collision Induced Dissociation. |
| CIDNP |
Chemically Induced Dynamic Nuclear Polarization. |
| CIS |
CI, Single excitations only. |
| CISD |
Single and Double excitations, single reference
CI method. |
| CISDT |
CISD plus Triple excitations. |
| CISDQ (or QCISD) |
CISD plus Quadruple excitations, see also
QCISD. |
| CISDTQ |
CISD plus triple and quadruple excitations. |
| CMO |
Canonical Molecular Orbital. |
| CNDO |
Complete Neglect of Differential Overlap. |
| CNDO/2 |
Complete Neglect of Differential Overlap, semiempirical
method of quantum chemistry with paramerization according to Pople
& Segal [POPLE and SEGAL
(1966)]. |
| CNDO/S |
Complete Neglect of Differential Overlap/
Spectroscopic parametrization according to Del Bene &
Jaffe [DEL BENE (1968)]. |
| COOP |
Crystal Orbital Overlap Population. |
| CSD |
Cambridge Structural Database. |
| CT |
Charge Transfer. |
| DE |
Delocalization Energy. |
| DFT |
Density Functional Theory. |
| DIM |
Diatomics In Molecules. |
| DNMR |
Dynamic NMR spectroscopy |
| DOS |
Density of States. |
| DRE |
Dewar Resonance Energy. |
| DRP |
Dynamic Reaction Path. |
| DZ |
Double-Zeta type of basis set. |
| DZP |
DZ plus Polarization function basis set. |
| EA |
Electron Affinity. |
| EAN |
Effective Atomic Number rule. |
| ECP |
Effective Core Potential. |
| EFF |
Empirical Force Field. |
| EHMO |
Extended Hückel Molecular Orbital, semiempirical
method of quantum chemistry [HOFFMANN
(1963)].
|
| EHT |
Extended Hückel Theory. |
| EM |
Effective Molarity. |
| EPR |
Electron Paramagnetic Resonance. |
| ESR |
Electron Spin Resonance spectroscopy. |
| ET |
Electron Transfer. |
| EXAFS |
Extended X-ray Absorption Fine Structure spectroscopy
[BERTRAGNOLI (1994)] |
| FSGO |
Floating Spherical Gaussian Orbitals. |
| G1 |
Gaussian1, a method for ab initio calculations
based on the MP4/6-311G(d.p)/MP2/6-31G(d) scheme with corrections
of the incompletness of the basis through inclusion of
diffuse functions and extra d- and f- functions for non-hydrogen
atoms [POPLE, HEAD-GORDON, et. al.
(1989)]. |
| G2 |
Gaussian 2, a method for ab initio
calculations that improves the G1 methodology byincluding corrections
for the larger 6-311+G(3df, 2p) basis set and providing empirical
correction for the number of valence electron pairs. The theory
corresponds effectively to calculations at the QCISD(T)/6-311 +
G(3df, 2p) level with zero-point vibrational energy (ZPE) and higher
level correlations [CURTISS, RAGHAVACHARI,
et. al. (1991)]. |
| GIAO |
Gauge Invariant Atomic Orbitals. |
| GTO |
Gaussian - Type Orbitals.
|
| GVB |
Generalized Valence Bond method. |
| GVB-CI |
GVB plus CI method. |
| HAM |
Hydrogenic Atoms in Molecules method. HAM/N (N=1,2,3)
- versions of the method [LINCHOLM
(1985)]. |
| HE |
Half Electron method. |
| HF |
Hartree-Fock method. |
| HMO |
Hückel Molecular Orbital. |
| HOMO |
Highest Occupied Molecular Orbital. |
| HOMAS |
Harmonic Oscillator Model of Aromatic Stabilization. |
| HOSE |
Harmonic Oscillator Stabilization Energy. |
| HRE |
Hückel Resonance Energy. |
| HSE |
Homodesmotic Stabilization Energy. |
| HSRE |
Hess-Schaad Resonance Energy. |
| ICCI |
Internally Contracted CI method. |
| IEPA |
Independent Electron-Pair Approximation. |
| IGLO |
Individual Gauge for Localized Orbitals. |
| IRC |
Intrinsic Reaction Coordinate. |
| INDO |
Intermediate Neglect of Differential Overlap. A
semiempirical method of quantum chemistry [POPLE,
BEVERIDGE, and DOBOSH (1967)]. |
| INDO/S |
Intermediate Neglect of Differential Overlap/ Spectroscopic
parametrization [ANDERSON, EDWARDS,
and ZERNER (1986)]. |
| INDO/S - CI |
Intermediate Neglect of Differential Overlap/ Spectroscopic
parametrization accounting for Configuration Interaction
[FOX (1993)]. |
| IP |
Ionization Potential. |
| ISE |
Isodesmic Stabilization Energy. |
| JT |
Jahn - Teller effect. |
| KIE |
Kinetic Isotope Effect. |
| LCAO MO |
Linear Combination of Atomic Orbitals representation
of Molecular Orbitals. |
| LDA |
Local Density Approximatiom in DFT. |
| LE |
Localization Energy. |
| LFER |
Linear Free Energy Relationships. |
| LFSE |
Linear Field Stabilization Energy. |
| LMO |
Localized Molecular Orbital. |
| LORG |
Localized Orbital, Localized Origin method. |
| LUMO |
Lowest Unoccupied Molecular Orbital. |
| MBPT(n) |
Many-Body Perturbation Theory of nth Order. |
| MC |
Monte Carlo method. |
| MC SCF |
MultiConfiguration SCF theory. |
| MC-IGLO |
MultiConfiguration IGLO. |
| MCPF |
Modified-Coupled-Pair-Functional. |
| MD |
Molecular Dynamics method. |
| MEP |
Molecular Electrostatic Potential. |
| MERP |
Minimum Energy Reaction Path. |
| MIDI-N |
MIDdle size split-valence type contracted
GTO basis set (N = 1-4). |
| MINDO |
Modified INDO, MINDO/N (N = 1,2,3) - versions of
the semiempirical method of quantum chemistry [DEWAR,
BINGHAM, and LO (1975)]. |
| MINI-N |
MINImal-type contracted GTO basis set (N
= 1-4). |
| MM |
Molecular Mechanics. |
| MM2 |
Molecular Mechanics force field, 2d version of
the parametric set and the program using molecular mechanics
[ALLINGER (1977)]. |
| MM3 |
Molecular Mechanics force field, 3d version of
the parametric set and the computer program [ALLINGER,CHEN,
and RAHMAN (1993)]. |
| MMX |
Molecular Mechanics empirical force field [GAJEWSKII
(1990)]. |
| MNDO |
Modified Neglect of Diatomic Overlap. A semiempirical
method of quantum chemistry [DEWAR
and THIEL (1977)]. |
| MNDOC |
MNDO method with a perturbative treatment of electron
Correlation [THIEL (1981)]. |
| MO |
Molecular Orbital. |
| MOVB |
MO VB theory. |
| MPA |
Mulliken Population Analysis. |
| MPN (N = 2-4) |
MØller-Plesset perturbation
theory of order N for electron correlation [MØLLER
(1934)]. |
| MP2/6-31G*//HF/6-31G* |
Example of abridged notation to specify the type
of level used in a givencalculation : the MP2 theory and of the
6-31G* basis set, at the geometry optimized at HF/6-31G* method. |
| MRD |
Multireference Double substitution, method of. |
| MRDCI |
MRD with inclusion of CI. |
| N-31G, etc. |
Pople's basis set. Notations of this basis sets
like N-ijG or N-ijkG should be encoded as follows: N - number of
Gaussian primitives (GTOs) for the inner shells; ij or ijk - number
of Gaussian primitives for contractions in the valence shell. The
ij notations correspond to basis sets of valence DZ quality and
ijk notations indicate split valence sets of triple zeta (TZ) quality.
N-ijG* denotes a polarized basis set augmented with d type functions
on heavy atoms only ; N-ijG** (or N-ijG(d,p) - basis set with p-functions
on hydrogen atoms. |
| N-31+G(d), etc#. |
Pople's basis set with diffuse function.
For example, 6-311+G(2df,2pd) putting 2d functions and 1f function
on heavy atoms (plus diffuse functions), and 2p functions and 1d
function on hydrogens.
#) According to the IUPAC recommendation, the actual construction
of the basis sets for each atom should be specified as (abc...,
ghi..., lm..., o...), where a is the number of primitives usually
GTOs) in the first contracted s function, b is the number of primitives
in the second contracted s function, etc., g is the number of primitives
in the first contracted p function , l is the number of primitives
in thecontracted d function, and o is the number of primitives in
the first contracted f function. Thus, a 6-31+G* basis for carbon
should be designated as (6311, 311, 1)
"Guidelines for the Presentation of Quantum Mechanical Computational
Data in Organic Chemistry".Prepared for publication by Albright
& Halevi [ALBRIGHT and HALEVI
(1992)]. |
| NAO |
Natural Atomic Orbital. |
| NBO |
Natural Bond Orbital. |
| NDDO |
Neglect of Diatomic Differential Overlap. A semiempirical
method of quantum chemistry [POPLE,
SANTRY, and SEGAL (1965)]. |
| NHO |
Natural Hybrid Orbital. |
| NICS |
Nuclear Independent Chemical Shift. |
| NMR |
Nuclear Magnetic Resonance. |
| NPA |
Natural Population Analysis. |
| OCAMS |
Orbital Correspondence Analysis in Maximum Symmetry. |
| OFGF |
Outer Valence Green's Function method. |
| PA |
Proton Affinity. |
| PCILO |
Perturbative Configuration Interaction using Localized
Orbitals method. |
| PCM |
Polarizable Continuum Model of solvation. |
| PES |
Potential Energy Surface.
Photoelectron Spectroscopy.
|
| PLM |
Principle of Least Motion. |
| PM3 |
Parametric Method 3 - a semiempirical method of quantum
chemistry based on theMNDO scheme [STEWART
(1989)]. |
| PMO |
Perturbation MO theory. |
| PNO |
Pair Natural Orbitals |
| POAV |
p - Orbital Axis Vector. |
| PPFMO |
Polarized p-Frontier MO
theory [HUANG (1993)]. |
| PPP |
Pariser-Parr-Pople, method of. |
| PRDDO |
Partial Retention of Diatomic Differential Overlap.
A semiempirical method of quantum chemistry [HALGREN
(1973)]. |
| PT |
Perturbation Theory. |
| QCI |
Quadratic Configuration Interaction, method of. |
| QCISD |
Quadratic CI with Single and Double
excitations, see also CISD. |
| QCISD (T) |
QCISD with perturbational treatment of Triple excitations. |
| QCISD (TQ) |
QCISD with perturbational treatment of Triple
and Quadruple excitations. |
| QMRE |
Quantum Mechanical Resonance Energy. |
| QSAR |
Quantitative Structure - Activity Relationships. |
| RCI |
Ring Current Index. |
| RE |
Resonance Energy. |
| REPE |
Resonance Energy Per Electron. |
| RHF |
Restricted HF theory. |
| ROHF |
Restricted Open shell HF theory. |
| RPH |
Reaction Path Hamiltonian. |
| RRKM |
Rice - Ramsperger - Kassel - Marcus theory. |
| SAM1 |
Semi-Ab-initio Model 1. Version 1 of a semiempirical
method of quantum chemistry [DEWAR,
JIE, and YU (1993)]. |
| SC |
Spin-Coupled method. |
| SCD |
State Correlation Diagram. |
| SCF |
Self-Consistent Field, method of. |
| SCI-PCM |
Self-Consistent Isodensity Polarizable Continuum Model
of solvation. |
| SCRF |
Self-Consistent Reaction Field, method of. |
| SDW |
Spin Density Wave. |
| SE |
Strain Energy. |
| SET |
Single Electron Transfer. |
| SINDO |
Symmetrically orthogonalized INDO method.
SINDO1 - a version of the method [NANDA
(1980)]. |
| SOJT |
Second-Order Jahn - Teller effect. |
| SO |
Spin - Orbital. |
| SOMO |
Singly Occupied Molecular Orbital. |
| STO |
Slater - Type Orbital [SLATER
(1930)]. |
| STO - NG |
STO approximation by the sum of N (3-6) GTOs. |
| TCSCF |
Two Configuration SCF method , a special case of
MC SCF. |
| TRE |
Topological Resonance Energy. |
| TS |
Transition State. |
| TSS |
Transition State Spectroscopy |
| UHF |
Unrestricted HF method. |
| UMNDO |
UHF version of MNDO. |
| VAT |
Vibration Assisted Tunnelling. |
| VB |
Valence Bond theory |
| VBCM |
Valence Bond Configuration Mixing model. |
| VDW |
van der Waals interactions. |
| VSEPR |
Valence Shell Electron-Pair Repulsion method. |
| VSIP |
Valence State Ionization Potential. |
| XPS |
X-ray Photoelectron Spectroscopy. |
| ZDO |
Zero Differential Overlap. |
| ZINDO |
Zerner’s INDO method. |
| ZPE |
Zero Point vibration Energy. |
| ZPVE |
Zero Point Vibration Energy. |
