| AADO |
angular (momentum conservation)
average dipole orientation (theory for calculation of ion-molecule
capture rates) T. Su and M.T. Bowers, in Gas Phase Ion Chemistry,
edited by M.T. Bowers, (Academic Press, New York, 1979), Vol.
1, p. 83. |
| AAFEGE |
asymptotically adjusted
free-electron-gas exchange (potential) |
| AAMOM |
an approximate molecular
orbital method |
| AAPDI |
anisotropic atom point
dipole |
| AAT |
atomic axial tensor (in
molecular optical properties calcns.) |
| ABBOT |
atomic billiard ball
orbital theory |
| ABC |
absorbing boundary condition
(Green function) |
| ABO |
adiabatic Born-Oppenheimer
(wave functions) |
| AC |
(1) adiabatic capture
(theory for association and ion-molecule reactions without
energetic barriers) - D.C. Clary, Ann. Rev. Phys. Chem.,
41, 61 (1990) (2) autocorrelation (function) D.A. McQuarrie,
Statistical Mechanics (Harper and Row, New York, 1976), Chapter
21. |
| ACC |
approximate coupled cluster |
| ACC-IOS |
azimutal close coupled-infinite
order sudden |
| ACCD |
approximate double substitution
coupled cluster method |
| ACCDPPA |
approximate coupled cluster
with double excitations polarization propagator approximation |
| ACGCSA |
adiabatic capture + global
centrifugal sudden approximation (theory for association and ion-molecule
reactions without energetic barriers) - T. Stoecklin, C.E. Dateo,
and D.C. Clary, J. Chem. Soc., Faraday Trans., 87, 1667 (1991) |
| ACIOSA |
adiabatic capture + infinite
order sudden approximation (theory for association and ion-molecule
reactions without energetic barriers) - T. Stoecklin, C.E. Dateo,
and D.C. Clary, J. Chem. Soc., Faraday Trans., 87, 1667 (1991) |
| ACM |
adiabatic channel model |
| ACO |
atomic-cell orbital |
| ACORE |
atomic core orbitals |
| ACP |
approximate coupled-pair
(method for correlation-energy calcn.) |
| ACPCSA |
adiabatic capture + partial
centrifugal sudden approximation (theory for association
and ion-molecule reactions without energetic barriers) - T. Stoecklin,
C.E. Dateo, and D.C. Clary, J. Chem. Soc., Faraday Trans.,
87, 1667 (1991) |
| ACPF |
averaged coupled-pair
functional method -R. J. Gdantiz and R. Ahlrichs, Chem. Phys.
Lett. 143, 413 (1988). |
| ACPQ |
approx. coupled-pair
(theory cor. for connected) quadruply (excited clusters) |
| ACPTQ |
approx. coupled pair
(theory cor. for connected) triple and quadruply excitations |
| ACQM |
arrangement-channel quantum
mechanics |
| ACS |
adiabatically corrected
sudden |
| ACT |
activated complex theory:
also called "Absolute Rate Theory". Name given to early
form of transition state theory - P.J. Robinson and K.A. Holbrook,
Unimolecular Reactions (Interscience, London, 1972) |
| ADC(n) |
algebraic diagrammatic
construction accurate to order n in the residual electron-electron
interaction - J.Schirmer and L. S. Cederbaum, J. Phys.
B 11, 1889 (1978); J. Schirmer, L. S. Cederbaum, and O. Walter,
Phys Rev. A 28, 1237 (1983) |
| ADLCM |
angle-dependent line-of-centers
model |
| ADO |
average dipole orientation
(in ion-mol. reactions) |
| ADRIOS |
adiabatic reactive infinite
order sudden approximation |
| ADW |
(1) asymptotic distorted
wave (2) (rotationally-)adiabatic-distorted-wave (approximation
for reactive scattering calculations) - J.N.L. Connor, in The
Theory of Chemical Reaction Dynamics, edited by D.C. Clary,
(D. Reidel, Dordrecht, 1986), p. 247 |
| ADWIOS |
adiabatic distorted wave
infinite order sudden |
| AE-CI |
all electron-configuration
interaction |
| AEA-MO |
all-electron approxn.-mol.
orbital |
| AEFCA |
all-electron frozen-core
approximation |
| AESOP |
ab-initio effective spin-orbit
operator |
| AEVO |
active electron virtual
orbital |
| AFQMC |
auxiliary-field quantum
Monte-Carlo |
| AGCM |
adiabatic generator coordinate
method (for energy level calcn.) |
| AGFA |
asymptotic Green function
approxn. |
| AGP |
antisymmetrized geminal
product (wave function) |
| AHF |
approximate Hartree-Fock
method |
| AHM |
average hamiltonian model
method |
| AHP |
average hole-potential
(method for electronic-structure calcns. on molecules) |
| AI |
adiabatic invariance
method |
| AIADC |
(3) ab initio third-order
algebraic diagrammatic construction Green function method |
| AIEMP |
ab initio embedding model
potential |
| AIM |
(1) adiabatic invariance
method (in ion-mol. reactions) (2) atoms in molecules method - R.
F. W. Bader, T. T. Nguyen-Dang, Rep. Prog. Phys., 44, 894
(1981) |
| AIMD |
ab initio molecular dynamics |
| AIMDSA |
ab initio molecular dynamics
simulated annealing |
| AIMP |
ab initio model potential
(for valence-electron mol. calcns.) |
| AIP |
angular-dependent part
of the intermolecular potential |
| AIPM |
analytic independent-particle
model (in electron-scattering) |
| AM1 |
Austin model 1, a computer
program for obtaining a semiempirical solution to the electronic
Schrdinger equation - M. J. S. Dewar, E. V. Zoebisch, E. F. Healy,
and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985) |
| AMBER |
a computer program using
molecular mechanics - S. J. Weiner, P. A. Kollman, D. A. Case, U.
C. Singh, C. Ghio, G. Alagona, S. Profeta Jr., and P. Weiner, J.
Am. Chem. Soc. 106, 765 (1984) |
| AMO |
alternant molecular orbital |
| AMO MT |
alternant molecular orbital
Matsubara-Toyozawa method |
| AMPAC |
a computer program for
implementing a number of semi- empirical solutions to the electronic
Schrdinger equation - M. J. S. Dewar, QCPE Program 506 (1987) |
| ANA |
adiabatic nuclei approximation
(in electron-mol. scattering) |
| ANMO |
average-natural molecular
orbital |
| ANO |
(1) atomic natural orbitals
- J. Almlof and P. R. Taylor,J. Chem. Phys , 86, 4070
(1987) (2) average natural orbitals (3) approximate natural orbital |
| ANR |
adiabatic nuclear rotation
(in calcns. on mol. collisions) |
| AO |
atomic orbital. |
| AOM |
(1) atomic overlap matrix
(2) angular overlap model |
| AOVB |
atomic orbital valence
bond (molecular wave function) |
| APA |
adiabatic perturbation
approxn. |
| APDG |
antisymmetrized product
of delocalized geminals (wave function) |
| APDI |
anisotropic point-dipole
interaction |
| APG |
antisymmetrized product
of geminals (wave function) |
| APGF |
antisymmetrical product
of group functions (a wave function) |
| APH |
adiabatically adjusting,
principal axis, hyperspherical coordinates - R. T Pack and G. A.
Parker, J. Chem. Phys. 87, 3888 (1987) |
| APIG |
antisymmetrized product
(of) identical geminals |
| APLG |
antisymmetrized product
of localized geminals (wave function) |
| APNO |
atomic pair natural orbital |
| APS |
adiabatic pseudopotential |
| APSG |
(1) antisymmetrized product
of separated geminals (2) antisymmetrized product of spin geminals
method (3) antisymmetrized product of strongly orthogonal geminals
(variant of multiconfiguration self-consistent field method) |
| APSGF |
antisymmetrical product
of strongly orthogonal group functions (a wave function) |
| APT |
(1) analytic perturbation
theory (2) atomic polar tensor (in ir spectra calcn.) |
| APUHF |
approximately projected
unrestricted Hartree-Fock |
| APUMPn |
approximately projected
unrestricted Mller-Plesset nth-order |
| APW |
augmented plane wave |
| AQO |
average quadrupole orientation
(theory for calculation of ion-molecule capture rates) T. Su and
M.T. Bowers, in Gas Phase Ion Chemistry, edited by M.T. Bowers,
(Academic Press, New York, 1979), Vol. 1, p. 83 |
| AREP |
averaged relativistic
effective potential |
| ARO |
analytical radial orbital |
| ARPA |
augmented random phase
approximation |
| ARSCF |
approximate relativistic
SCF |
| ARSCFC |
approximate relativistic
SCF (with) corrections |
| ART |
absolute rate theory
(name given to early form of transition state theory) - P.J. Robinson
and K.A. Holbrook, Unimolecular Reactions (Interscience,
London, 1972) |
| ASA |
(1) alternancy symmetry
adapted (method for spin-independent hamiltonians for alternant
hydrocarbons) (2) atomic sphere approximation |
| ASBOW |
axial spin bond-order
wave |
| ASCW |
axial spin current wave
(type of Hartree-Fock wave function) |
| ASDW |
axial spin density wave |
| ASE |
augmented secular equation |
| ASED |
atom superposition and
electron delocalization (MO) |
| ASEHF |
approximate spin-extended
Hartree-Fock |
| ASF |
augmented-space formalism
(a generalization of CPA) |
| ASMO |
antisymmetrical molecular
orbital |
| ASO |
atomic spin orbital |
| ASPG |
antisymmetrized product
of separated geminals approxn. |
| ASW |
(1) augmented spherical
wave (2) axial spin wave (type of Hartee-Fock wave function) |
| ATA |
average t-matrix approximation |
| ATDHF |
adiabatic time-dependent
Hartree-Fock |
| ATM |
analytic tetrahedron
method (for Brillouin-zone integrals and electron spin densities) |
| AUHF |
annihilated unrestricted
Hartree-Fock method |
| AUMP |
annihilated unrestricted
Mller-Plesset (spin contaminant) |
| AVCC-IOS |
azimuthal (and) vibrational
close-coupled (rotational) infinite order sudden |
| AVDP |
analytic velocity-dependent
potential (for electron scattering) |
| AVE |
all valence electron |
| AVO |
average virtual orbital |
| AWM |
average wave function
method (in calcns. on scattering) |
| AWP |
adiabatic wave packet
- E. Deumens and Y. Ohrn, J. Am. Chem. Soc. 92, 3181 (1988) |
