| 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 |
