S-MPPT |
supermolecular
M�ller-Plesset perturbation theory |
SA |
(1) sudden
approximation (2) statistical approximation |
SA-CAS-SCF |
state-averaged-complete
active space-SCF |
SA-LCAO |
symmetry-adapted
linear combination of atomic orbitals |
SA-MCSCF |
state averaged
multiconfiguration self-consistent field (wave function) (see also
ICF-CI) |
SAAO |
symmetry-adapted
atomic orbital |
SAAP |
spin adapted
antisymmetrized product (in MC-SCF theory) |
SAC |
symmetry-adapted
cluster (expansion method for calcg. wave functions) - H. Nakatsuji
and K. Hirao, J. Chem. Phys., 68, 2035 (1978) |
SAC-CI |
symmetry-adapted
cluster configuration interaction (theory for wave-function expansion)
- H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978); 67, 329 (1979);
67, 334 (1979) |
SACF |
symmetry-adapted
configuration function |
SACM |
statistical
adiabatic channel model - J. Troe, J. Chem. Phys., 79, 6017
(1983) |
SADPT |
symmetry-adapted
double perturbation theory |
SADVR |
symmetry-adapted
discrete variable representation (in molecular wave function calcn.
for nuclear motion on a given PES) |
SAF |
symmetry adapted
function (in CI calcns.) |
SAG |
semiclassical
adiabatic ground |
SAI |
(1) simplified
ab initio method (2) spline-fitted ab initio (potential
energy surface) (3) strongly anisotropic interaction |
SAIM |
scaled atoms-in-molecules |
SALCCSD |
spin-adapted
linear coupled-cluster (with) single and double (excitations) |
SAM1 |
semi-empirical
ab initio method - version 1 - M. J. S. Dewar, C. Jie, G. Yu,
Tetrahedron, 23, 5003 (1993) |
SAMO |
simulated ab
initio molecular orbital |
SANO |
symmetry-adapted
natural orbital |
SAO |
symmetric atomic
orbital |
SAPS |
spherical average
pseudopotential |
SAPT |
symmetry adapted
perturbation theory eg. I.G. Kaplan, Intermolecular
Interactions, (Elsevier, Amsterdam, 1987) |
SAPW |
symmetrized
augmented plane wave |
SAR |
(1) sequential
adiabatic reduction (2) structure-activity relationship |
SAW |
self-avoiding
walk - eg. D.M. Hirst, A Computational Approach to
Chemistry (Blackwells Scientific, Oxford, 1990), p. 419 |
SBA |
second Born
approximation |
SBCPA |
single-bond
coherent potential approximation |
SBE |
semiconductor
Bloch equations - H. Haug and S. W. Koch, Quantum Theory of the
Optical and Electronic Properties of Semiconductors, Worls Scientific,
Singapore, 1990 |
SBMF |
slave-boson
mean field (in electronic-structure calcns.) |
SBMO |
subjacent molecular
orbital |
SC |
strong collision
(assumption in unimolecular reaction rate theory) |
SC-FLAPW |
self-consistent
full-potential linearized-augmented-plane-wave |
SC-GCM |
self-consistent
generator coordinate method |
SC-MBPT |
single-configuration
many-body perturbation theory |
SC-MEH-MO |
self-consistent-modified
extended H�ckel-mo |
SC-RPA |
single-channel
random phase approximation |
SC-SCF |
semiclassical
self-consistent field |
SC-SEA |
single-channel
static-exchange approximation |
SC-SI |
semiclassical
state interaction (method for solving Schr�dinger equation) |
SC-VB |
spin-coupled
valence bond |
SCA |
(1) screened
Coulomb approximation (in correlation-energy calcns. for autoionizing
energy levels of two-electron systems) (2) self-consistent approximation
(3) semiclassical approximation (4) semiclassical Coulomb approximation |
SCA-QD-MBPT |
self-consistently
adapted (core reference state) quasidegenerate many-body perturbation
theory |
SCAF |
self-consistent
anisotropic field |
SCAP |
self-consistent
average phonon (theory) |
SCASA |
semiclassical
approxn. separated atom |
SCAUA |
semiclassical
approxn. united atom |
SCBA |
self-consistent
Born approximation |
SCBC |
self-consistent
basis and configuration |
SCBF |
semiclassical
approximation with body-fixed molecular orientation |
SCBSA |
self-consistent
boundary-site approxn. (for density-of-states) |
SCC |
(1) self-consistent
charge method (2) self-consistent collective coordinate (in reactive
collisions) (3) semiclassical coupled-channel (4) superposition of
correlated configurations (variational method) |
SCC-DVM |
self-consistent-charge-discrete-variational
method |
SCCC |
self-consistent
charge and configuration method |
SCCEH |
self-consistent
charge extended H�ckel method |
SCCF |
(1) self-consistent
continued fraction (2) self-consistent crystal field (method for calcns.
on molecular crystals) (3) spin-correlated crystal field |
SCCM |
self-consistent
cell model |
SCCP |
strong-coupling
correspondence principle |
SCCR |
self-consistent
current relaxation (in electronic dynamic structure factor calcns.) |
SCCSA |
self-consistent
central-site approxn. (for density-of-states) |
SCCT |
semiclassical
complex trajectory |
SCDM |
self-consistent
diagrammatic method (in calcn. on electronic excitation transfer) |
SCE |
(1) self-consistent
energy (method in atomic and molecular calcns. with an einsteinian
relativistic theory (2) semiclassical exchange approximation |
SCEKT |
single configurational
extended Koopmans theorem |
SCEM |
self-consistent
Eikonal method (in electronic transition calcn.) |
SCEP |
self-consistent
electron-pair theory |
SCEPM |
self-consistent
empirical pseudopotential method |
SCF |
(1) self consistent
field (2) self-consistent field theory - C. C. J. Roothaan, Rev.
Mod. Phys. , 23, 69 (1951) |
SCF MO |
self-consistent
field molecular orbital |
SCF-X(ALPHA)-SW |
self-consistent
field (X-alpha) scattered-wave |
SCF-X(ALPHA)-SWCMO |
self-consistent
field-(X-alpha)-scattered wave cluster MO |
SCFX-CI |
excited-state
self-consistent field configuration interaction |
SCGF |
self-consistent
group function |
SCHA |
self-consistent
harmonic approxn. |
SCI |
(1) single
excitation configuration interaction (2) super configuration interaction
- F. Grein and T.C. Chang, Chem. Phys. Lett., 12, 44 (1971) |
SCIA |
(1) semiclassical
impact approxn. (in ionizing atomic and molecular collision calcns.)
(2) semiclassical impulse approxn. |
SCIBM |
semiclassical
infinite-barrier model |
SCLO |
self-consistent
local orbital |
SCLR |
single configuration
linear response (theory) |
SCM |
(1) self-consistent
multipolar (method in metal cluster calcns.) (2) spherical cellular
model |
SCMP |
self-consistent
madelung potential |
SCMPs |
spin-corrected
M�ller-Plesset nth-order |
SCO |
self-consistent
orbital |
SCOP |
spherical complex
optical potential (in quantum calcn. on molecular scattering) |
SCOPW |
self-consistent
orthogonalized plane wave |
SCP-IOS |
semiclassical
perturbation-infinite order sudden (model for reaction dynamics) -
W.H. Miller and S.-H. Shi, J. Chem. Phys., 75, 2258 (1981) |
SCPA |
(1) self-consistent
phonon approximation (for lattice dynamics of quantum crystals) (2)
single-site coherent-potential approximation (for electronic structure
calcns.) |
SCPF |
(1) self-consistent
perturbation field (2) self-consistent polarization field method |
SCPHP |
self-consistent
particle-hole propagator |
SCPP |
self-consistent
polarization propagator |
SCPT |
self-consistent-perturbation
theory |
SCPW |
symmetrized
combination of plane waves |
SCRF MO |
self-consistent
reaction field |
SCRF |
self-consistent
reaction field - O. Tapia and G. Johannin, J. Chem. Phys.,
75, 3624 (1981) |
SCROPW |
self-consistent
relativistic orthogonalized-plane-wave |
SCRPA |
self-consistent
random phase approximation |
SCS |
semiclassical
coupled-states |
SCSA |
small-curvature
semiclassical adiabatic (approxn. for molecular energy levels) |
SCSF |
semiclassical
approximation with space-fixed molecular orientation |
SCSOPW |
self-consistent
symmetrized orthogonalized-plane-wave |
SCT |
small curvature
tunnelling (approximation) |
SCTB |
self-consistent
tight-binding (in electronic structure) |
SD-MBPT |
single (and)
double (substituted states) many-body perturbation theory |
SD-POE |
sigma-dependent
pi-orbital electronegativity model |
SDCI |
single and
double excitation configuration interaction model |
SDCPA |
site-dependent
coherent potential approxn |
SDECI |
singly and
doubly excited configuration interaction |
SDF |
spin(-unrestricted)
density functional |
SDGUGA |
shape-driven
graphical unitary group approach |
SDIM |
scaled diatomics-in-molecules |
SDO |
shielded diatomic
orbital |
SDQ-MBPT |
single (and)
double (and) quadruple (substituted states) many-body perturbation
theory |
SDQ-MBPT |
single-double-quadruple
excitation many-body perturbation theory |
SDSR-CI |
single and
double excitations from single reference state function-CI method |
SDTQ-MBPT |
single-double-triple-quadruple
excitation (contribution) MBPT |
SDW |
spin density
wave |
SE |
symmetric Eikonal
(approxn. in calcns. on ion scattering) |
SEAMO |
single-excitations-adapted
molecular orbital |
SEC |
scaled external
correlation (extrapolation method in CI calcn.) |
SECH |
screened exchange
plus Coulomb hole method |
SECI |
single excitation
configuration interaction |
SEE |
static exact
exchange (approxn. in electron-molecule scattering) |
SEHF |
spin-extended
Hartree-Fock |
SEMPI |
singly excited
modified perturbation theory |
SEPT |
secular equation
(with) perturbation theory |
SERHF |
symmetry-equivalenced
restricted Hartree-Fock |
SESAO |
semiempirical
scaled atomic orbital |
SESMO |
semiempirical
scaled molecular orbital |
SETB |
semiempirical
tight binding |
SETM |
statistical
electron transfer model (for electron-exchange collisions) |
SEVB |
semiempirical
valence bond |
SEW |
site electron-density
wave |
SF CC |
space-fixed
close-coupled (equation, for quantum calculations) |
SF-PNM |
step function
perturbative numerical method |
SFCCCC |
space-fixed
complex-coordinate coupled-channel method |
SGA |
symmetric group
approach |
SGF |
spherical gaussian
function |
SGFM |
surface Green
function matching (method in calcn. of electronic and phonon properties
of crystal surfaces and interfaces) |
SGGA |
symmetric group
graphical approach (in CI calcns.) |
SGO |
spherical gaussian
orbital |
SGTF |
spherical gaussian-type
function |
SGVFF |
simplified
general valence force field |
SHAKE |
an algorithm
for adjusting atomic positions to satisfy constraint conditions in
molecular dynamics - J.P. Ryckaert, G. Ciccotti, and H.J.C. Berendsen,
J. Comput. Phys., 23, 327 (1977) |
SHC |
symmetrized
hyperspherical coordinates (in quantum calcns. on reactive scattering) |
SHM |
screened hydrogenic
model (for electronic structure in plasmas) |
SHT |
surface hopping
trajectory (model for molecular scattering) |
SI |
(1) state interaction
method (2) Stieltje imaging (method for calcg. wave functions) (3)
spherical interaction approximation |
SIAM |
single-impurity
Anderson model |
SIBFA |
sum (of) interactions
between fragments (computed) ab initio |
SIC LDF |
self-interaction
corrected local density functional |
SIC |
self-interaction
correction (in exchange-energy calcns.) - R. G. Parr & W. Yang,
Density-Functional Theory of Atoms and Molecules, (OUP, 1989) |
SIC-GX-LSD |
self-interaction
corrected generalized exchange local spin density |
SIC-LSD |
self-interaction
correction-local spin density |
SIFDT |
selected ion
flow-drift tube |
SIFT |
selected ion
flow tube |
SIMS |
secondary ion
mass spectroscopy |
SINDO |
(1) scaled
intermediate neglect of differential overlap (2) symmetrically orthogonalized
intermediate neglect of differential overlap - D. N. Nanda, K. Jug,
Theoret. chim. Acta, 57, 95 (1980) |
SINDO/F SINDO |
free of empirical
parameters |
SIOS |
semiclassical
infinite-order sudden (in rotationally-inelastic scattering calcns.) |
SKS |
Slater-Kohn-Sham |
SLAPW |
(1) superlinearized
augmented plane wave (2) surface linearized augmented plane wave |
SLBO |
strictly localized
bond orbital |
SLE |
stochastic
liouville equation (in quantum statistical mechanics) |
SLF |
Slater-Laguerre
(hydrogenic-type wave) function |
SLG |
strictly localized
geminal - P. R. Surjan, Phys. Rev. A, 30, 43 (1984) |
SLMO |
(1) strictly
localized molecular orbital (2) symmetry-adapted localized orbital
(3) symmetry-adapted semilocalized molecular orbital |
SLMTO |
surface linear
(combination) of muffin-tin orbitals |
SLO |
strictly localized
orbital |
SMC |
Schwinger multichannel
(for electron-molecule scattering) |
SME |
static model
exchange (approxn. in electron-molmolecule scattering) |
SMM |
spin matrix
mapping |
SMMO |
strictly monomer
molecular orbital |
SMSA |
soft-core mean
spherical approxn |
SMSO |
spinor molecular
symmetry orbital |
SNO |
spin natural
orbital |
SNVE |
smallest non-vanishing
eigenvalue (method) |
SO |
(1) Stieltjes
orbitals (for mol. photoionization continua) (2) second order (3)
spin-orbit(al) |
SO SCF |
spin-optimized
self-consistent field |
SO-LAPW |
spin-orbit
(coupling) linearized augmented plane wave |
SOBO |
spin-orbit
(coupled) bond orbital |
SOC |
superposition
of configurations (wave functions) |
SOCI |
(1) second-order
configuration interaction (2) spin-orbit configuration interaction |
SOCO |
second-order
correlation orbital |
SODW |
second-order
distorted wave (in electron-atom scattering) |
SOEH |
scaled one-electron
hamiltonian (in SCF calcns. on molecules) |
SOGVB |
(1) spin optimized
generalized valence bond method (2) strongly-orthogonal generalized
valence-bond (wave function) |
SOLO |
second-order
correlated localized orbital-local origin (method) |
SOMBT |
(1) second-order
many-body theory (2) spin-orbital many-body theory |
SOMO |
(1) semioccupied
molecular orbital (2) singly occupied molecular orbital |
SOP |
(1) second-order
potential (method for positron-atom scattering) (2) semiclassical
optical potential |
SOPHF |
spin and orbital
polarized Hartree-Fock |
SOPPA |
second-order
polarization propagator approxn. (2) surfaces of section method (semiclassical
calcn. of eigenvalues) |
SP-RPAE |
spin polarized-random
phase approxn. (with) exchange |
SPA |
(1) self-consistent
phonon approximation (2) separated pair approxn. (wave function) (3)
shielded-potential approxn. (in electronic structure) |
SPB |
strong-potential
Born (approxn. for atomic collision calcns.) |
SPC |
simple point
charge (potential function) - H.J.C. Berendsen et al., in B.
Pullman, ed., Intermolecular Forces (D. Reidel, Dordrecht,
1981) |
SPC/E |
extended simple
point charge (potential function) - H.J.C. Berendsen, J.R. Grigera,
and T.P. Straatsma, J. Phys. Chem., 91, 6269 (1987) |
SPD |
small phonon
displacement (state) - Ning Lu and S. Mukamel, J. Chem. Phys.,
95, 1588 (1991) |
SPDM |
single-particle
density matrix |
SPEMC-SCF |
selected paired
excitational expansion multiconfiguration-SCF |
SPF |
Simons-Parr-Finlan
(potential) - G. Simons, R. G. Parr, and J. M. Finlan, J. Chem.
Phys., 59, 3229 (1973) |
SPFD |
Simons-Parr-Finlan-Dunham
(interatomic potential) |
SPG |
sequential
product (of) geminals |
SPHF |
spin-polarized
Hartree-Fock |
SPINDO |
spectroscopic
potentials adjusted intermediate neglect of differential overlap |
SPL |
statistical
power-gap law (in rotational energy transfer: also called PGL) - T.A.
Brunner, N. Smith, A.W. Karp, and D.E. Pritchard, J. Chem. Phys.,
74, 3324 (1981) |
SPMC |
stationary
phase Monte-Carlo |
SPPA |
self-consistent
polarization propagator approximation |
SPUMPn |
single-annihilation
procedure unrestricted M�ller-Plesset nth-order |
SPW |
symmetrized
plane wave |
SQCC |
semiclassical
quantization (by) circuit counting |
SQF |
second-quantized
formulation (in many-body quantum theory) |
SQM |
scaled quantum
mechanical (vibrational force field) (in ab initio calcns.) |
SQRD |
square root
Darwin term (correction to T and V operator) |
SRA |
sudden rotation
approximation |
SRAPW |
scalar relativistic
augmented plane wave |
SRASE |
symmetry restricted
annihilation of single excitations |
SRCC |
single-reference
coupled-cluster |
SRCCSDT |
single-reference
coupled-cluster (with) single (and) double (and) triple (excitations) |
SRCI |
single reference
configuration interaction |
SRH |
spin-adapted
reduced hamiltonian |
SRMCASE |
symmetry-restricted
multiconfiguration annihilation of single excitations method |
SROS |
spin-restricted
open shell |
SRS |
symmetrized
Rayleigh-Schr�dinger (perturbation theory) |
SS |
split-shell
(gaussian basis set) |
SSA |
(quasi-) steady-state
approximation (in kinetics) - eg. T. Tur�nyi, A.S. Tomlin,
and M.J. Pilling, J. Phys. Chem., 97, 163 (1993) |
SSB |
semiclassical
sudden Born (approxn. in ion-atom collisions) |
SSCP |
static screened
Coulomb potential |
SSCPA |
single-site
coherent-potential approximation |
SSDW |
static-static
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 |
SSGF |
self-consistent
surface Green function |
SSH |
(1) Schwartz-Slawsky-Herzfeld
(2) Su-Schieffer-Heeger (model hamiltonian for electronic-structure
calcns.) |
SSHF |
spin-symmetrized
Hartree-Fock (wave function) |
SSM |
semiclassical
spectral method |
SSQM |
supersymmetric
quantum mechanics |
SSTL |
Singwi Sjolander
Tosi Land (interatomic potential) |
ST |
statistical
theory (for calculation of reaction rate coefficients): see CVT, mVTST,
RRKM, TST, VTST |
ST4CCD |
coupled cluster
(with) double (substitutions and) single (and) triple (substitutions
incorporated via) fourth-order (perturbation theory) |
STA |
single-transition
approximation |
STB |
semiempirical
tight binding |
STBF |
Slater-type
basis function |
STCA |
simplified
traveling-cluster approxn. (for electronic structure) |
STF |
Slater-type
function |
STHF |
single-term
Hartree-Fock |
STIRAP |
stimulated
raman adiabatic passage |
STLS |
Singwi-Tosi-land-Sjolander
(generalized random-phase approxn. for effective pair potentials of
liq. metals) |
STM |
space-translation
method (in atomic collision calcn.) |
STMCTDHF |
spin-tensor
multiconfigurational time-dependent Hartree-Fock |
STO |
Slater type
orbital - J. C. Slater, Phys. Rev. , 36, 57 (1930) |
STO(nG) |
a combination
of n Gaussian functions to approximate a Slater type orbital - W.
J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio
Molecular Orbital Theory (Wiley-Interscience), 1986, Chapt. 4. |
STODI |
Slater-type
orbital-point dipole interaction (in mol. polarizability calcns.) |
STP |
Slater-transform-preuss
(wave functions) |
STS |
Slater transition
state (for calcg. electronic transitions of atoms and molecules) |
SUHF |
spin-unrestricted-Hartree-Fock |
SUMP |
spin-constrained
unrestricted M�ller-Plesset |
SUSYQM |
supersymmetric
quantum mechanics |
SVD |
single-valued
decomposition |
SVE |
selected valence
electron model |
SVESS |
selected valence-electron
split-shell method (mo) |
SVP |
schwinger variational
principle |
SW X(ALPHA) |
scattered wave
(chi-alpha) |
SWKB |
supersymmetric
wentzel-kramers-brillouin (quantum method) |
SWM |
statistical
wave function model (for highly excited vibrational levels of mols.) |
SWVP |
scattered wave
variational principle |
SXNO |
singly excited
natural orbital |