| MAB |
molecular Aharonov-Bohm
(electronic-structure effect) |
| MACS |
modified atomic
charge superposition (in calcns. on atom-surface scattering potentials) |
| MAGW |
momentum-averaged
gaussian-weighted (method in calcns. of electron-momentum distributions) |
| MAM |
modified atoms
(in) molecules |
| MAMO |
multiparameter
alternant molecular orbital |
| MAO |
modified atomic
orbital |
| MAPW |
modified augmented
plane wave |
| MASP-HMO |
mutual additive
substituent parameter-H¸ckel molecular orbital |
| MB-SAPT |
many-body symmetry-adapted
perturbation theory |
| MBBSIS |
mixed-basis band-structure
interpolation scheme |
| MBDOS |
many-body density
of states |
| MBE |
many-body expansion
(in molecular potential energy surface calcn.) |
| MBESHO |
maximum bond-energy
symmetry hybrid orbital |
| MBGF |
many-body Green
function |
| MBP |
mixed basis pseudopotential
(method for electronic-structure) |
| MBPT |
many-body perturbation
theory |
| MBPTn |
many-body perturbation
theory of order n. (= MPPTn = MPn) - H. P. Kelly, Phys. Rev.
131, 684 (1963) |
| MBPV |
mixed-basis potential
variation (for electronic-structure calcn.) |
| MBRSPT |
many-body Rayleigh-Schr–dinger
perturbation theory |
| MBS |
minimum basis
set wave function |
| MBSP |
molecular basis
set for parameterization (of a semiempirical model). |
| MBSCI |
minimum basis
set configuration interaction |
| MBT |
many-body theory |
| MC |
(1) McLean-Chandler
basis set (2) Monte-Carlo method - J.M. Hammersley and D.C. Handscomb,
Monte-Carlo Methods (Metheun, London, 1964); Y.A. Shrieder, The
Monte-Carlo Method: the Method of Statistical Trials (Pergamon Press,
Oxford, 1966) |
| MCBS |
monomer centred
basis set (in quantum calculations of dimers) |
| MCC |
(1) molecular
coupled-cluster (method) (2) multiple curve crossing |
| MCCHF |
multiconfiguration
coupled Hartree-Fock |
| MC CI |
multiconfigurational
configuration interaction |
| MC CMO |
multiconfigurational
complex molecular orbital |
| MCDF |
multiconfiguration
Dirac-Fock |
| MCDF-EAL |
multiconfiguration
Dirac-Fock-extended average level (for energy levels and wave functions
calcn. for atoms) |
| MCDF-OL |
multiconfiguration
Dirac-Fock optimum level |
| MCDW |
matrix continuum
distorted wave |
| MC-DWBA |
multichannel
distorted wave Born approxn. |
| MCE |
multichannel
Eikonal (method for scattering calcns.) |
| MCEB |
multiconfiguration
energy bound |
| MCEB-NEV |
multiconfigurational
energy bound-natural eigenvalue method |
| MCEP |
multiconfigurational
electron propagator (in ionization potential calcns.) |
| MCF |
mutually consistent
field method (in calcns. on intermolecular interactions) |
| MCGR |
Monte-Carlo renormalization
group (see MCRG below) |
| MCHF |
multiconfiguration
Hartree-Fock |
| MCHF-BP |
multiconfiguration
Hartree-Fock Breit-Pauli |
| MC-INDO |
molecular cluster-intermediate
neglect of differential overlap |
| MCLR |
multiconfigurational
linear response (an MC-SCF method) |
| MCM |
multiconfigurational
(variation of) moments (for MO correlation diagrams calcn.) |
| MC-MBPT |
multiconfiguration
many-body perturbation theory |
| MCMP |
modified corrugated
Morse potential |
| MCNDO |
modified complete
neglect of differential overlap |
| MCOPM |
multiconfiguration
optimized potential model |
| MCP |
(1) Marcus -
Coltrin path (2) model core potential |
| MCP2P |
multiconfigurational
particle-particle propagator |
| MCPA |
molecular coherent-potential
approximation |
| MCPF |
self-consistent
field modified coupled-pair functional (method in CI calcns.) |
| MCPF+R |
modified coupled-pair
functional (method with) relativistic (correction) |
| MCPI |
Monte-Carlo path
integration |
| MCPN |
matrix coherent
potential approximation |
| MCPSAG |
Marcus-Coltrin-path
semiclassical adiabatic ground-state (transmission coeffs.) |
| MCQDA |
multichannel
quantum defect analysis |
| MCQDT |
multichannel
quantum defect theory |
| MCRG |
Monte-Carlo renormalization
group |
| MCRHF |
multiconfigurational
relativistic Hartree-Fock |
| MCRPA |
multiconfigurational
random phase approxn. |
| MCRRPA |
multiconfiguration
relativistic random phase approxn. |
| MCSCF |
multi-configuration
self-consistent field theory. |
| MC-SCF |
(1) Monte-Carlo
self-consistent-field (2) multiconfiguration self-consistent field method
for solution of the electronic Schr–dinger equation, involving simulataneous
optimization of molecular orbitals and linear combinations of configurations |
| MCSCO |
multiconfiguration self-consistent
orbital
|
| MCSCRF |
multiconfiguration
self-consistent reaction field |
| MC-SEA |
multichannel
static-exchange approximation |
| MCSTEP |
multiconfigurational
spin-tensor electron propagator |
| MCSX |
multiconfiguration
single excitation |
| MCTDH |
multiconfigurational
time-dependent Hartree (theory) |
| MCTDHF |
multiconfiguration
time-dependent Hartree-Fock |
| MC-TD-SCF |
multiconfiguration-time
dependent-self-consistent field
|
| MCTI |
multiconfiguration
thermodynamic integration - T.P. Straatsma & J.A. McCammon, J.
Chem. Phys., 95, 1175 (1991) |
| MCWF |
Monte-Carlo wave
function (method in study of dissipative processes in quantum optics) |
| MCY |
Matsuoka-Clementi-Yoshimine
(potential function) - G.C. Lie, E. Clementi, and M. Yoshimine, J.
Chem. Phys., 64, 2314 (1976) |
| MCZDO |
many center zero
differential overlap |
| MD |
molecular dynamics
- M.P. Allen and D.J. Tildesley, Computer Simulations of Liquids
(Oxford Science Publications, Oxford, 1990); D.M. Hirst, A Computational
Approach to Chemistry (Blackwells Scientific, Oxford, 1990) |
| MDC |
molecular dynamic
coordinates |
| MDI |
modified dipole
interaction(model for mol.-polarizability calcn.) |
| MD/MC-CEM |
molecular dynamics/Monte-Carlo-corrected
effective medium |
| MDS |
matrix-diagonalization
sudden approximation (for atom surface scattering calcns.) |
| MDW |
(1) mixed density
wave (2) multichannel distorted wave (Born approxn.) |
| MEAN |
multipole-extracted
adiabatic-nuclei (for electron-molecule collisions) |
| MECI |
(1) monoexcited
configuration interaction (2) multielectron configuration interaction |
| MECOP |
modified electron
correlation polarization (potential) |
| MEDO |
multipole expansion
of diatomic overlap approximation |
| MEDOC |
multipole expansion
defined (on) one center (a wave function in calcns. on atomic and molecular
collisions) |
| MEG |
(1) mixed exponentially
generated (wave function) (2) modified electron gas (quantum calcn.
method) |
| MEG4 |
multiexponentially
generated 4 (wave functions) |
| MEHT |
modified extended
H¸ckel theory |
| MEMPT |
many-electron
many-photon theory (in dynamic-polarizability calcns. for atoms and
ions) |
| MEMTB |
many-electron
molecule tight-binding (for electronic structures) |
| MEP |
(1) matrix effective
potential (for scattering calcns.) (2) molecular electrostatic potential
(3) minimum energy path (usually taken to be the "intrinsic reaction
path") - eg., S. Glasstone, K.J. Laidler, and H. Eyring, The
Theory of Rate Processes (McGraw-Hill, New York, 1941) |
| MERP |
minimum energy
reaction path - see MEP (3) |
| MERT |
modified effective-range
theory (for electron-mol. scattering) |
| MESQUAC-MO |
mixed electrostatic
quantum chemical calculation-mo |
| MET |
(1) many electron
theory (for singlet ground state) (2) multichannel Eikonal theory (in
atom electron-impact excitation) |
| MEUG |
minimum energy
uncertainty gaussian (wave packets) |
| MF |
muffin tin (potential
energy function) |
| MFA |
(1) molecular-field
approximation (2) mean field approximation |
| MFC |
multiconfigurational
frozen core (approxn. for electron-atom scattering calcns.) |
| MFE |
modulated free
electron orbital method |
| MFP |
magnetic field
perturbative (method) |
| MGA |
modified Glauber
approxn. (in atom-particle scattering) |
| MG-FSGO |
multiple gaussian-floating
spherical gaussian orbital method |
| MGVB |
modified generalized
valence bond |
| MHA |
Mott-Hubbard-Anderson
(model in band-structure calcns.) |
| MHW MO |
Mulliken-Helmholz-Wolfsberg
molecular orbital |
| MIA |
multiplicative
integral approxn. (in 2-electron integral calcn.) |
| MIAM |
modified independent-atom
model (for electron-molecule scattering) |
| MIDI* |
split valence
plus polarization function (basis set) |
| MIDI-N |
split-type contracted
GTO basis set (n = 1,2,3, or 4) |
| MIEHM |
modified iterative extended
H¸ckel method
|
| MIES |
maximum ionicity
excited state (model in energy calcn. of mols.) |
| MIH |
method of intermediate
hamiltonians |
| MIM |
(1) molecules
in molecules (2) multipole-induced-multipole model |
| MINDO |
modified intermediate
neglect of differential overlap - T. Clark, A Handbook of Computational
Chemistry: A Practical Guide to Chemical Structure and Energy Calculations
(Wiley, New York, 1985) |
| MINDO/3 |
modified intermediate
neglect of differential overlap, version3 - a method for solving the
electronic Schr–dinger equation semiempirically - M. J. S. Dewar, R.
C. Bingham, & D. H. Lo, J. Am. Chem. Soc. 97, 1285 (1975)
QCPE program 506, QCPE Bull., 6 (1986) |
| MINDO/3L |
modified intermediate
neglect of differential overlap, version3, for limited electrons |
| MINDO/SR MINDO |
s=overlap integral
r=internuclear distance |
| MINI-N |
minimal-type
contracted GTO basis set (n= 1,2,3, or 4) |
| MIOSA |
modified (rotational)
infinite order sudden approxn. |
| MITFITS |
modified ITFITS |
| MLCT |
metal-to-ligand
charge-transfer (state) |
| MM |
molecular mechanics
- M.P. Allen and D.J. Tildesley, Computer Simulations of Liquids
(Oxford Science Publications, Oxford, 1990); D.M. Hirst, A Computational
Approach to Chemistry (Blackwells Scientific, Oxford, 1990) |
| MM2 |
a computer program
using molecular mechanics - N. L. Allinger, J. Am. Chem. Soc.
99, 3279 (1977) |
| MMC |
molecular mechanics
for clusters model - C.E. Dykstra, J. Am. Chem. Soc., 111, 6168
(1989) |
| MMCDF |
multichannel
multiconfiguration Dirac-Fock method |
| MMSV |
Morse-Morse-spline-Van
der Waals (potential function) |
| MNDO |
modified neglect
of diatomic overlap - a method for solving the electronic Schr–dinger
equation semiempirically , which implements a version of the NDDO (neglect
of diatomic differential overlap) scheme - M. J. S. Dewar and W. Thiel,
J. Am. Chem. Soc. 99, 4907 (1977) |
| MNDOC |
modified neglect
of diatomic overlap with a perturbative treatment of electron correlation,
a computer program for obtaining a semiempirical solution to the electronic
Schr–dinger equation - W. Thiel, J. Am Chem. Soc. 103, 1413 (1981) |
| MNDOD |
modified neglect
of diatomic overlap with d atomic orbitals - W. Thiel, A. A. Voityuk,
Theoret. chim. Acta, 81, 391 (1992) |
| MNDO/HMNDO |
for H-bonded
systems |
| MNDO-HE |
modified neglect
of differential diatomic overlap-half electron |
| MNDO/M |
modified MNDO |
| MNDO-PM3 |
modified neglect
of diatomic overlap-parameterization method 3 - J. J. P. Stewart, J.
Comput. Chem., 10, 209 (1989) |
| MO |
molecular orbital |
| MOA |
maximum overlap
approximation |
| MOAG MINDO |
optimized adjusted
geometries |
| MOBI MO |
bond index |
| MOBK |
modified Oppenheimer-Brinkman-Kramers
(approxn. in calcns. on atomic and molecular collisions with ions) |
| MOCD |
molecular orbital
correlation diagram |
| MOCED |
molecular orbital
constrained electron diffraction method |
| MOCETGAO |
molecule-optimized
contracted even-tempered gaussian atomic orbital |
| MOCIC MO |
constraint of
interaction coordinates |
| MOEXP |
Morse oscillator
exponential repulsion potential |
| MOLCAS |
a computer program
for solving the electronic Schr–dinger equation - G. Karlstrom, P.-A.
Malmquist, B. O. Roos, A. J. Sadlej, and P. O. Widmark, MOLCAS-1 (University
of Lund and Lund Institute of Technology, Sweden, 1990) |
| MOLECULE |
a computer program
for solving the electronic Schr–dinger equation. |
| MOLVIB |
a computer program
for normal coordinate treatment of molecular vibrations - T. Sundius,
J. Mol. Struct. 218, 321 (1990) |
| MOM |
(1) maximum overlap
method (2) modified operator method (for energy-level calcns.) |
| MOMM |
a hybrid method
combining molecular orbital and molecular mechanics techniques - J.
Kao and N. L. Allinger, J. Am. Chem. Soc., 99, 975 (1977) |
| MOMO |
maximum overlap
molecular orbital |
| MONSTERGAUSS |
a computer program
for solving the electronic Schr–dinger equation (later developed as
MUNGAUSS) - M. R. Peterson and R. A. Poirier, Chemistry Department,
Memorial University of Newfoundland, St. John's, Newfoundland, Canada |
| MOPAC |
a computer program
for obtaining a semiempirical solution to the electronic Schr–dinger
equation - J. J. P. Stewart, QCPE, Program 455 (1983) |
| MOPW |
modified orthogonalized
plane wave |
| MORBID |
Morse oscillator-rigid
bender internal dynamics (hamiltonian in rotational-vibrational energy
levels calcn.) |
| MORT |
molecular orbital
resonance theory |
| MOSHO |
maximum overlap
symmetry hybrid orbital |
| MOSMO |
maximum overlap
symmetry molecular orbital |
| MOSO |
maximum overlap
symmetry orbital (MO for mols.) |
| MOT |
multistate orbital
treatment |
| MOVB MO |
valence bond
|
| MOVBET |
molecular orbital
(into) valence bond exponential transformation |
| MOVFF |
modified orbital
valence force field |
| MOVS |
molecular orbital
valence state |
| MP |
Markovian process |
| MP2 |
M¯ller-Plesset
second-order perturbation theory |
| MP2(FU) MP2 |
(full) inner-core
electrons are included in the approxn. |
| MP2(FC) MP2 |
(frozen core)
only (outer) valence electrons included in the approximation |
| MP3 |
M¯ller-Plesset
third-order perturbation theory |
| MP4(DQ) |
M¯ller-Plesset
perturbation treatment to fourth order in the space of double and quadruple
substitutions |
| MP4(SDTQ) |
M¯ller-Plesset
(perturbation theory to) 4th order with single, double, triple and quadruple
(excitations) |
| MPA |
Mulliken population
analysis |
| M-PCILO |
modified PCILO |
| MPDS |
moment-polarized
Dirac-Slater |
| MPHF |
maximally paired
Hartree Fock |
| MPI |
(1) modified
perturbation iteration (2) many-particle interaction |
| MPn |
Moller-Plesset
perturbation theory of order n for electron correlation - C. Moller
and M. S. Plesset, RevPhys. . 46, 618 (1934) |
| MPNO |
molecular pair
natural orbital |
| MPnSD |
Moller-Plesset
perturbation theory of order n including single and double excitations |
| MPnSDQ |
Moller-Plesset
perturbation theory of order n including single, double, and quadruple
excitations |
| MPnSDQT |
Moller-Plesset
perturbation theory of order n including single, double, quadruple,
and triple excitations |
| MPO |
modified polarized
orbital |
| MPOBK |
model potential
Oppenheimer-Brinkman-Kramers |
| MPPA |
most probable
path approach |
| MPPT |
M¯ller-Plesset
perturbation theory |
| MPPTn |
Moller-Plesset
perturbation theory of order n |
| MP-QMC |
model potential-quantum
Monte-Carlo |
| MPT |
(1) matrix perturbation
theory (2) mean passage time (theory) - G. Weiss, Adv. Chem. Phys.,
13, 1 (1967) |
| MPW |
multiple plane
wave (in electronic-property for metals) |
| MQDT |
multichannel
quantum defect theory |
| MQW |
multi(quantum
well) (electronic structure as in superlattices of semiconductor films) |
| MR-ACPF |
multireference-averaged
coupled pair functional |
| MRBW |
multireference
Brillouin-Wigner |
| MRCC |
multireference
coupled cluster |
| MR-CCI |
multireference
contracted configuration interaction |
| MR-CCSD |
multireference-CCSD |
| MRCEPA |
multireference
coupled-electron-pair approxn |
| MR-CEPM |
multireference-coupled
electron pair method |
| MR-CI |
multireference-CI |
| MR-CI-PS |
multireference-CI-perturbatively
selected |
| MRD-CI |
(1) multireference
determinant configuration interaction (2) multireference double-excitation
configuration interaction |
| MRINDO |
modified Rydberg
intermediate neglect of differential overlap |
| MRINDO/S |
modified Rydberg
intermediate neglect of differential overlap/spectral(or screening) |
| MRLCC |
multireference
linearized coupled cluster |
| MR-L-CEPM |
multireference-linearized-coupled
electron pair method |
| MR-MBPT |
multireference-many-body
perturbation theory |
| MR-MP |
multireference
M¯ller-Plesset (perturbation theory) |
| MR-MP2 |
multireference
M¯ller-Plesset for two-configuration wave function |
| MR-RWA |
many resonance-rotating
wave approxn. |
| MR-SAC |
multireference
symmetry-adapted-cluster (quantum theory or wave function for molecular
calcns.) |
| MRSD-CI |
multireference
single and double excitation CI |
| MRSD-CI+D MRSD-CI
|
(with) Davidson
correction |
| MRSD-CI+P MRSD-CI |
(with) Pople
correction |
| MRSPT |
modified Rayleigh-Schr–dinger
perturbation theory |
| MS |
(1) molecular
spinor (2) multiple scattering |
| MS X(ALPHA) |
multiple-scattering
X(alpha) exchange method |
| MSA |
(1) many-trajectory
semiclassical approxn. (in at.-collision theory) (2) mean spherical
approximation. |
| MSAE |
multistate atomic
expansion (method for at. collisions) |
| MSC |
molecular simulated
crystal method (in Compton profile calcns.) |
| MSCE |
modified semiclassical
exchange (aproxn. in scattering calcns.) |
| MSM |
(1) multiple-scattering
model (2) multishell method |
| MSMA |
Murrell-Shaw-Musher-Amos
exchange perturbation theory |
| MSMO |
multiple scattering
molecular orbital method (also known as X(alpha) scattered-wave) |
| MSO |
(1) maximum similarity
(spin) orbital (2) modified Slater orbital (3) molecular spin orbital |
| MSPO |
method of successive
partial orthogonalizations |
| MS-RC(XI) |
multiple scattering
relativistic correlated (calcn. method) |
| MS-RHFR |
momentum-space
restricted Hartree-Fock-Roothaan |
| MST |
multiple scattering
theory |
| MSV |
Morse-spline-Van
der Waals (interatomic potential) |
| MSW-X(ALPHA)
|
multiple scattered
wave-SCF-X(alpha) |
| MT |
muffin-tin (potential) |
| MTA |
(1) momentum
translation approximation (2) muffin-tin approxn. (of potentials in
quantum calcns.) (3) many trajectories approach (4) mean trajectory
approximation - S. Sawada, A. Nitzan, and H. Metiu, Phys. Rev. B:
Condens. Matter 32, 851 (1985) |
| MTBA |
modified tight-binding
approxn. |
| MTGF |
muffin-tin Green
function |
| MTGLE |
molecular time
scale generalized Langevin equation (in statistical-mech. calcns. on
reactions) |
| MT-MSX(ALPHA) |
muffin tin-multiple
scattering statistical exchange |
| MTO |
muffin-tin orbital |
| MTX(ALPHA) |
muffin-tin X(alpha)
statistical exchange |
| MUBFF |
modified Urey
Bradley force field |
| MUCA |
molecular unit
cell approxn. |
| MUCS |
minimum-uncertainty
coherent states (wave functions) |
| MULAP |
Mulliken approximation |
| MUNGAUSS |
a computer program
for solving the electronic Schr–dinger equation - R. A. Poirier, M.
R. Peterson, and A. Yadav, Chemistry Department, Memorial University
of Newfoundland, St. John's, Newfoundland, Canada |
| MUSIC |
multiple signal
classification method |
| MVFF |
modified valence
force field |
| MVO |
modified virtual
orbital |
| MVT |
molecular virial
theorem - K. V. Darvesh and R. J. Boyd, J. Chem. Phys. 87, 5329
(1987) |
| mVTST |
microcanonical
variational transitional state theory - (eg., R.G. Gilbert and S.C.
Smith, Theory of Unimolecular and Recombination Reactions (Blackwells
Scientific, Oxford, 1990) |
| MWDA |
modified weighted
density approximation - A. R. Denton and N. W. Ashcroft, Phys. Rev.
A , 39, 4701 (1989) |
| MWH |
Mulliken-Wolfsberg-Helmholz
(molecular orbital method) |
| MWP |
moving wave packet
(model for molecular scattering) |
| MZDO |
modified zero
differential overlap |
