| CAB |
(1)
combination of atomic boxes (MO method) (2) core and bond (molecular
partitioning method) |
| CADPAC |
a
computer program for solving the electronic Schr�dinger equation -
Amos et al., University of Cambridge |
| CADW |
converged-adiabatic
distorted-wave (quantum calcn. method) |
| CAFEGE |
classically
approximated free-electron-gas exchange |
| CAHF |
configuration-averaged
Hartree-Fock |
| CAM |
complex
angular momentum (for rotationally inelastic scattering) |
| CAMM |
cumulative
atomic multipole moment (for mol. charge distributions) |
| CAOPM |
configuration-averaged
optimized-potential model |
| CAS |
complete
active space - B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem.
Phys. 48, 157 (1980) |
| CAS-CI |
complete
active space-configuration interaction |
| CAS-GEN |
computer
assisted structure generation - J. Sadowski and J. Gasteiger, Chem.
Rev., 93, 2567 (1993) |
| CAS-MC-SCF |
complete
active space-multiconfiguration-SCF - see CAS, MC-SCF, SCF |
| CASPT |
complete
active space-perturbation theory |
| CASPT2 |
a
perturbation method based on complete active space with second-order
perturbation theory - K. Andersson, P.-A. Malmqvist, and B. O. Roos,
J. Chem. Phys. 96, 1218 (1992) |
| CASSCF |
complete
active space self-consistent field theory (a version of multiconfiguration
self-consistent field theory for solution of the electronic Schr�dinger
equation - see CAS, SCF) - B.O. Roos, Int. J. Quantum Chem. Symposium
14, 175 (1980) |
| CASSCF-CCI |
complete
active space self-consistent field-contracted CI |
| CAS-SI |
complete
active space-state interaction |
| CASV-MC-SCF |
complete
active space valence space-multiconfiguration-SCF |
| CAUGA |
Clifford
algebra unitary group approach |
| CB |
Coulomb-Born |
| CB1 |
corrected
first Born (perturbation theory in atom-ion collisions) |
| CB2 |
second-order
Coulomb Born |
| CBe |
Coulomb-Bethe
(for electron-ion scattering) |
| CBE |
Coulomb-Born-exchange |
| CBEA |
constrained
binary encounter approximation |
| CBF |
correlated
basis function |
| CBLM |
cluster-Bethe-lattice
method (for electronic-structure calcns. on crystals) |
| CBO |
(1)
corrected Born-Oppenheimer (in calcns. for mol. complexes) (2) Coulomb
Born Oppenheimer (3) crude Born-Oppenheimer (wave functions) |
| CBOA |
crude
Born-Oppenheimer approximation |
| CBOX |
Coulomb-Born
with no exchange |
| CBS |
complete
basis set |
| CBS-FCI |
complete
basis set-full configuration interaction |
| CBS-QCI |
complete
basis set-quadratic configuration interaction |
| CBX |
Coulomb-Born
approxn. with exchange |
| CC |
(1)
close coupling method (for atom-molecule collisions) (2) coupled channel
(method for reactive scattering) - G.C. Schatz, in The Theory of
Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel,
Dordrecht, 1986), p. 1 (3) coupled-cluster (quantum calcn. method) |
| CCA |
(1)
channel coupling array (quantum theory for atoms and molecules) (2)
close-coupling approximation (3) coupled-cluster approach (4) crystalline
cluster approach (in electronic structure calcns.) |
| CCAM |
charge-conserving
approxn. method (for quantum calcns.) |
| CCBA |
coupled-channel
Born approxn. |
| CCC |
(1)
convergent close coupling (2) correlated coupled cluster (quantum
calcn. method) |
| CCCC |
complex-coordinate
coupled-channel (method in calcns. on rotational and vibrational predissociation) |
| CCCI |
correlation-consistent
CI |
| CCCLC |
complex-coordinate
coupled-Landau-channel (method in calcns. on autoionizing resonances) |
| CCD |
coupled-cluster
method with double excitation |
| CCDPPA |
coupled-cluster
with double excitation polarization propagator |
| CC-DQMC |
clamped-coordinate
diffusion quantum Monte-Carlo |
| CCDW |
(1)
commensurate charge-density wave (2) coupled-channel distorted-wave
(quantum method for reactive scattering) - G.C. Schatz, in The
Theory of Chemical Reaction Dynamics, edited by D.C. Clary, (D.
Reidel, Dordrecht, 1986), p. 1; J.N.L. Connor, ibid., p. 247 |
| CCDZP |
correlation-consistent
double-zeta (plus) polarization (basis set) |
| CCF |
correlation
crystal field |
| CCFO |
charge-charge
flux overlap (model in molecular-property calcns.) |
| CCFOM |
charge-charge
flux-overlap modified(model in ir spectra calcn.) |
| CCGF |
coupled
cluster Green function |
| CCGM |
Cabrera-Celli-Goodman-Manson
(atomic scattering theory) |
| CCI |
(1)
complete configuration interaction (2) contracted configuration interaction |
| CC-LRT |
coupled-cluster(-based)
linear response theory |
| CCM |
(1)
complex coordinate method (in calcns. on quantum tunneling) (2) coupled-cluster
method (for energy level calculations)
(3) cyclic cluster model (in CNDO for deep levels in solids) |
| CCMC |
coupled-cluster
method with multiconfiguration reference state |
| CCMC-T2 |
coupled-cluster
multiconfigurational (double-excitation method with cluster operator
approximated by T2) |
| CCI |
(1)
complete configuration interaction (2) contracted configuration interaction |
| CC-LRT |
coupled-cluster(-based)
linear response theory |
| CCM |
(1)
complex coordinate method (in calcns. on quantum tunneling) (2) coupled-cluster
method (for energy level calculations) (3) cyclic cluster model (in
CNDO for deep levels in solids) |
| CCMC |
coupled-cluster
method with multiconfiguration reference state |
| CCMC-T2 |
coupled-cluster
multiconfigurational (double-excitation method with cluster operator
approximated by T2) |
| CCMET |
coupled-cluster
many-electron theory |
| CCMGA |
core-corrected
modified Glauber approxn. (for scattering) |
| CCO |
coupled-channel-optical
(potential, for electron-atom scattering) |
| CCOM |
coupled
channel optical method |
| CCPA |
(1)
cellular coherent-potential approximation (for electronic structure
calcns.) (2) cluster coherent-potential approximation (for electronic
structure calcns.) (3) constant centrifugal potential approximation |
| CCPE |
charge
core potential energy method (for conformational analysis) |
| CCPPA |
coupled-cluster
polarization-propagator approxn. |
| CC-PV(D,T,Q)Z |
correlation-consistent
polarized (double, triple, or quadruple)-split valence basis set |
| CCR |
(1)
close-coupled representation (2) complex coordinate rotation (method
for calcns. of resonances in scattering) |
| CCRM |
coupled-channel
reactance matrix (in atom surface scattering) |
| CCS |
(1)
classical centrifugal sudden (approximation) - T. Mulloney and G.
C. Schatz, Chem. Phys. 45, 213 (1980) (2) corrected coupled-states
(method for mol.-scattering calcns.) |
| CCSC |
charge
and configuration self-consistency |
| CCSD |
coupled
cluster method with single and double replacements - G. D. Purvis
and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982) |
| CCSDPPA |
coupled-cluster
polarization-propagator approxn. with single and double excitations |
| CCSDT |
coupled
cluster with single, double, and triple replacement |
| CCSDT-1 |
linearized
CCSDT |
| CCSOP |
close-coupling
second-order potential (in scattering) |
| CCST |
complex
coordinate scattering theory |
| CCTM |
coupled-channel
transition matrix (in atom-surface scattering) |
| CCW |
charge
current wave (type of Hartree-Fock wave function) |
| CCWP |
close-coupling
wave-packet (for molecular scattering) |
| CCWP-J |
close
coupling wave packet [in total angular momentum] j [representation]
(for collision calcns.) |
| CD |
(1)
centrifugal decoupling approximation (for atom-mol.scattering) (2)
Coulomb dipole (in electron-atom impact ionization calcns.) |
| CDAF |
continuous
distributed approximating function |
| CDD |
charge-density
distortion |
| CDEDW |
centrifugally-decoupled
exponential distorted wave |
| CDFT |
chemical-density-functional
theory |
| CDOE |
charge-dependent
orbital exponent theory |
| CDP |
contracted
density product (in simplification of MO calcns.) |
| CDPT |
constant
denominator perturbation theory |
| CDW |
(1)
charge density wave (2) continuum-distorted-wave approximation (3)
Coulomb distorted wave (for scattering calcns.) |
| CDWA |
continuum
distorted-wave approxn. (for scattering calcns.) |
| CDW-EIS |
continuum
distorted wave-Eikonal initial state (in collisions) |
| CE |
(1)
correlation energy. (2) configuration energy - L. C.Allen, J. Am.
Chem. Soc. 114, 1514 (1992) |
| CEM |
corrected
effective medium (for atomic interactions) |
| CEPA |
coupled
electron pair approximation |
| CEPA-2V |
coupled-electron-pair
approxn. (with) variational (method) |
| CEPA-SD |
coupled-electron-pair
approxn. (with) single (and) double excitations |
| CEPA-VAR |
coupled-electron-pair
approxn.-variational |
| CEPM |
coupled
electron pair method |
| CEQ |
collinear
exact quantum (method in reactive-scattering calcn.) |
| CEQB |
collinear
exact quantum (with adiabatic) bending (energy) (method for reactive
scattering) |
| CET |
collisional
energy transfer |
| CETO |
cartesian
exponential type orbital |
| CFF |
consistent
force field |
| CFF-SCF-PI-CI |
consistent
force field-scf-pi-configuration interaction |
| CFHH |
correlation-function
hyperspherical harmonic (method for calcn. of wave functions) |
| CFM |
(1)
central field model (2) charge-fluctuation model (3) continued-fraction
method |
| CFO |
crystal
field orbital |
| CFP |
coefficient
of fractional parentage (method in quantum calcns.) |
| CFSO |
crystal
field surface orbital |
| CGF |
Coulomb
Green function |
| CGO |
configuration
generating orbital (a type of MO) |
| CGTF |
cartesian
gaussian-type function |
| CGTO |
(1)
cartesian gaussian-type orbital (2) combination of gaussian type orbitals
(3) contracted gaussian-type orbital |
| CHA |
chemical
hamiltonian approach - I. Mayer, Int. J. Quantum Chem. 23,
341 (1983) |
| CHA/CE |
chemical
hamiltonian approach with conventional energy |
| CHARMM |
a
computer program for calculating macromolecular energy and structure
- B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S.
Swaminathan, and M. Karplus, J. Comp. Chem. 4, 187 (1081) |
| CH-CI |
core
hole configuration interaction |
| CHELEQ |
charge
electronegativity equalization |
| CHF |
(1)
Coulomb Hartree-Fock (2) coupled Hartree-Fock |
| CHFEP |
coreless
Hartree-Fock effective potential |
| CHFPT |
coupled
Hartree-Fock perturbation theory |
| CHF-PT-EB |
coupled
Hartree-Fock-perturbation theory-extended basis |
| CHIRP |
core-hole
initiated relaxation process (in ionic crystals) |
| CHMO |
constrained
Hartree-Fock orbitals |
| CHO |
complex
harmonic oscillator (in mol. scattering theory) |
| CHW |
coherent
hole wave (quantum excitations in solids) |
| CI |
configuration
interaction - E. A. Hylleraas, Z. Physik 48, 469 (1928) |
| CIBS |
corrections
to an incomplete basis set (a perturbation theory) |
| CIC |
configuration
interaction (in the) continuum (theory in calcns. of atomic resonances) |
| CID |
(1)configuration
interaction with double substitution (2) configuration interaction
with doubly excited configurations (3) collision-induced dissociation
- R.D. Levine and R.B. Bernstein, Molecular Reaction Dynamics and
Chemical Reactivity (Oxford University Press, New York, 1987) |
| CIDEP |
chemically
induced dynamic electron polarization |
| CIHT |
configuration-interaction
Hylleraas-type (wave function) |
| CI-HY |
configuration
interaction-Hylleraas |
| CIMI |
configuration
interaction from molecular integrals |
| CINDO |
closed
shell intermediate neglect of overlap method |
| CINDORU |
(1)
cluster INDO restricted-unrestricted (2) unified cluster INDO |
| CINO |
configuration
interaction natural orbital |
| CIOS |
(1)
classical infinite order sudden (in atom-molecule reaction calcns.)
(2) complex infinite order sudden (approxn. in quantum calcns.) (3)
corrected infinite-order sudden (approxn in molecular collisions) |
| CIOSA |
classical
infinite-order sudden approxn. |
| CIP |
configuration
interaction with partner orbitals |
| CIPSI |
configuration
interaction perturbing a multiconfigurational zeroth-order wave function
selected iteratively |
| CIPSO |
configuration
interaction (with) perturbation (including) spin-orbit coupling |
| CIS |
configuration
interaction with single replacements |
| CISA |
continuum
intermediate-state approxn. (for scattering) |
| CISC |
configuration
interaction (with) size-consistency (correction) |
| CISD |
configuration
interaction with single and double excitation |
| CISDQ |
configuration
interaction with single, double, and quadruple excitations |
| CISDTQ |
configuration
interaction with single, double, triple and quadruple excitations |
| CI-TD-HG |
configuration
interaction time-dependent Hartree grid |
| CIVB |
configuration
interaction valence bond |
| CLOPPA |
contribution
from localized molecular orbitals with polarization propagator approach |
| CM |
(1)
configuration mixing (2) center of mass |
| CMC |
coupled
multiconfiguration |
| CMC-SCF |
complete
multiconfiguration self-consistent field |
| CMO |
canonical
molecular orbital |
| CMO |
complex
molecular orbital method |
| CMR-CI |
contracted
multireference configuration interaction |
| CMS |
complete
model space (in many-body calcns.) |
| CMSM |
continuum
multiple-scattering model |
| CMX |
connected-moments
expansion |
| CMX(2) |
second-order
connected moments expansion (method for calcg. correlation energies
of molecules) |
| CNDO |
complete
neglect of differential overlap - a computer program for obtaining
semiempirical solutions to the electronic Schr�dinger equation - J.
N. Murrell & A. J. Harget, Semi-empirical Self-consistent-field
Molecular Orbital Theory of Molecules, Wiley-Interscience, 1972 |
| CNDO LHP |
complete
neglect of differential overlap Longet-Higgins-Pople |
| CNDO SP |
complete
neglect of differential overlap spin polarization |
| CNDO/2-FA |
complete
neglect of differential overlap first approxn. |
| CNDO/2-FPP |
complete
neglect of differential overlap with finite perturbation and polarization |
| CNDO/2-V(N-1) |
complete
neglect of differential overlap-potential method |
| CNDO/2D |
complete
neglect of differential overlap with deorthogonalization |
| CNDO/2-U |
universal
CNDO/2 (extended to full periodic table) |
| CNDO/B |
complete
neglect of differential overlap / Boyd |
| CNDO/BW |
complete
neglect of differential overlap with Boyd and Whitehead parametrization |
| CNDO/F |
complete
neglect of differential overlap/force |
| CNDO/FK |
complete
neglect of differential overlap/ Fischer-Kollmar |
| CNDO/IP |
complete
neglect of differential overlap/ionization potential |
| CNDO/M |
CNDO
Mataga approxn |
| CNDO/OPTIC |
a
CI method for electronic transition moments of the optical transition
of large molecules based on CNDO/s parametrization |
| CNDO/S |
complete
neglect of differential overlap/spectroscopic |
| CNDO/SW |
complete
neglect of differential overlap / Sichel-Whitehead |
| CNDO/SWW |
complete
neglect of differential overlap/ Sichel-Whitehead-Wratten parametrization |
| CNDOL(CNDO-l) |
complete
neglect of differential overlap-azimutal quantum number (of valence
ao's) |
| CNO |
canonical
natural orbital |
| CNP |
complete
nuclear permutation (group, a set of symmetry operations describing
the nuclear coordinates) - A.J. Karas, R.G. Gilbert, and M.A. Collins,
Chem. Phys. Lett., 193, 181 (1992) |
| CNPI |
complete
nuclear permutation and inversion (group, a set of symmetry operations
describing the nuclear coordinates) - A.J. Karas, R.G. Gilbert, and
M.A. Collins, Chem. Phys. Lett., 193, 181 (1992) |
| CO |
crystal
orbital |
| COCP |
cut-off
Coulomb potential |
| COHSEX |
Coulomb-hole
(plus) screened-exchange (approxn. in band-structure calcns.) |
| CONDO |
crystal
orbital neglect of differential overlap |
| COPW |
complete
orthogonalized plane wave |
| COSCI |
complete
open shell configuration interaction |
| CP |
chemical
pseudopotential |
| CP |
coupled
pair (many-electron theory) |
| CPA |
(1)
coherent potential approximation - Ning Lu and S. Mukamel, J. Chem.
Phys. 95, 1588 (1991) (2) coupled-pair approximation |
| CPBA |
Coulomb-projected
Born approximation |
| CPBE |
Coulomb-projected
Born approxn. with exchange |
| CPCC |
complex-potential
close-coupling |
| CPCCSD |
coupled-perturbed
coupled-cluster (with) single (and) double excitation |
| CPDAM |
cumulative
potential-derived atomic multipole (calcn. method) |
| CPDWB |
Coulomb-projected
distorted-wave Born |
| CPE |
Coulomb
wave-plane wave (description with) effective screening |
| CPF |
(1)
coupled-pair formalism (2) coupled-pair functional (CI method with
energy functional) |
| CPFD |
coupled-pair
functional with double excitation |
| CPHF |
coupled
perturbed Hartree-Fock |
| CPIA |
Coulomb
peaking impulse approxn. (in electron-exchange collision calcns.) |
| CPMCHF |
coupled
perturbed multiconfiguration Hartree-Fock |
| CPMC-SCF |
coupled
perturbed multiconfigurational SCF |
| CPMET |
coupled
pair many electron theory |
| CPP |
(1)
charge-perturbation-polarizability (2) core polarization potential |
| CPSS |
Coulomb-repulsion
perturbed stationary state |
| CPSSR |
Coulomb-repulsion
perturbed stationary state with relativistic effects |
| CPST |
classical
perturbation scattering theory |
| CPT |
(1)
cluster perturbation theory (2) Coulomb wave-plane wave (description
with) truncated (treatment) (3) classical perturbation theory |
| CRC |
coupled-reaction-channels
(quantum calcn. method) |
| CRF |
core/core
repulsion function |
| CRHF |
complex-restricted
Hartree-Fock |
| CRIOSA |
classical
reactive infinite order sudden approxn. |
| CRPA |
correlated
random phase approxn. |
| CRS |
coordinate-representation
sudden (decoupling method for mol. inelastic collisions) |
| CS |
(1)
centrifugal sudden (approximation) - D.C. Clary, Ann. Rev. Phys.
Chem., 41, 61 (1990) (2) configuration space (in wave functions)
(3) coupled-states (approximation) - D. J. Kouri in Atom-Molecule
Collision Theory, edited by R. B. Bernstein (Plenum, New York,
1976), pp. 301-385 |
| CS INDO |
conformation
spectra INDO |
| CSA |
(1)
centrifugal sudden approxn. (in scattering calcns.) - D.C. Clary,
Ann. Rev. Phys. Chem., 41, 61 (1990) (2) charge sensitivity
analysis (3) coupled states approxn. (4) coupled static approxn. (in
scattering calcns.) (5) coupled-subshell approxn. (in calcns. on inner-shell
ionization in collisions) |
| CSCBS |
charge-self-consistent
band-structure (method) |
| CSCF |
(1)
canonical self-consistent field (2) complex self-consistent field |
| CSD |
correlated
single determinant (wave function) |
| CSDA |
continuous-slowing-down
approximation (in electron scattering) |
| CSDW |
centrifugal
sudden (or coupled states) distorted wave (method 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 |
| CSEM |
coherent
self-energy method |
| CSE |
correction
(with the) statistical exchange potential |
| CSF |
configuration
spin function (a wave function) |
| CSF |
configuration
state function (part of CI wave function) |
| CSFGH |
complex-scaling
Fourier-grid hamiltonian |
| CSGT |
continuous
set (of) gauge transformations |
| CSH |
centrifugal
sudden hyperspherical (coordinate reactive scattering code) |
| CSM |
complex
scaling method |
| CSOV |
constrained
space orbital variation (in molecular bonding calcn.) |
| CSPI |
coherent
state path integration |
| CSRR |
coupled-state
rigid-rotor |
| CSSA |
composition-space
superposition approxn. (in density-functional theory of mixtures) |
| CSWP |
centrifugal
sudden [or coupled states] wave packet method |
| CT |
(1)
classical trajectory (2) charge transfer (3) collision theory (bimolecular
reactions) |
| CTA |
classical
trajectory approximation (in molecular-collision calcns.) |
| CTCF |
collisional
time correlation function (in quantum calcns. on molecular inelastic
collisions) |
| CTF |
common
translation factor (for ion-atom inelastic collisions) |
| CTIOSA |
charge-transfer
infinite order sudden approxn. |
| CTMC |
classical
trajectory Monte-Carlo (in ion-atom electron-exchange) |
| CTPGF |
closed
time path Green function (in many-body theory) |
| CVA-MO |
core-valence
approxn.-mo (for at. integral calcns.) |
| CVBM |
conduction-valence-band
model (in electronic structure calcns.) |
| CVM |
cluster
variation method (in calcns. on semiconductors) |
| CVM-CI |
constrained
variational method-CI |
| CVMO |
cluster
valence molecular orbital |
| CVO |
canonical
virtual orbital |
| CVPT |
canonical
van Vleck perturbation theory |
| CVSEH |
correlated
valence shell effective hamiltonian |
| CVT |
canonical
variational (transition state) theory - D. G Truhlar, W. L. Hase,
and J. T. Hynes, J. Phys. Chem. 87, 2644 (1983) |
| c VT |
same
as CVT |
| CVTST |
canonical
variational transition state theory - D. G Truhlar, W. L. Hase, and
J. T. Hynes, J. Phys. Chem. 87, 2644 (1983) |
| cVTST |
same
as CVTST |
| CWBA |
Coulomb-wave
Born approximation |
| CWTM |
compound
Weaire-Thorpe model (in electronic-structure calcns.) |
