| DA |
diatomic
path approximation |
| DAF |
distributed
approximating function (in study of quantal wave-packet propagation) |
| DAIM |
deformed
atoms in molecules |
| DBC |
detailed
balance corrected |
| DBE |
distorted-wave
Born exchange |
| DBHF |
Dirac-Breit-Hartree-Fock |
| DBPHF |
Dirac-Breit-Pauli-Hartree-Fock |
| DCA |
(1) direct
configurational averaging (in pair potentials for alloys) (2) dressed-cluster
approximation (in band-structure calcns.) |
| DCB |
(1) Dirac-Coulomb-Breit
(2) distorted Coulomb-Born approxn. |
| DCBA |
distorted-coupling
Born approximation |
| DCBNX |
distorted
Coulomb-Born no-exchange approxn. |
| DCBS |
dimer centred
basis set (in quantum calculations of dimers: cf. monomer
centred basis set) |
| DCBX |
distorted
Coulomb-Born exchange approxn. |
| DCCI |
dissociation-consistent
configuration interaction |
| DCFCI |
density-constrained
full-configuration-interaction |
| D-CI |
double excitations
in configuration interaction |
| DCM |
decoupled
cell Monte-Carlo (in simulations on quantum systems) |
| DCPA |
dynamical
coherent potential approximation - Ning Lu and Shaul Mukamel, J.
Chem. Phys. 95, 1588 (1991). |
| DDAF |
discretized
distributed approximating function (propagator, in study of wave-packet
propagation) |
| DDMO |
differential
density matrix overlap (index, in electron-correlation calcns.) |
| DD-NRCE |
direct dissociative-near
resonant charge transfer |
| DDQRPA |
double direct
quadratic random phase approximation |
| DDRPA |
double direct
random phase approximation |
| DE |
dispersion
energy. |
| DECENT |
distribution
(among quantum states) of exact classical energy transfer |
| DEM |
distinguishable
electron method |
| DF |
(1) density
functional formalism (2) Dirac-Fock |
| DFB |
Dirac-Fock-Breit |
| DFMFT |
density-functional
mean-field theory |
| DF-OCE |
Dirac-Fock
one-center expansion |
| DFPT |
density-functional
perturbation theory |
| DFS |
Dirac-Fock-Slater |
| DF-SCF |
Dirac-Fock
self-consistent field |
| DFT |
density functional
theory |
| DGB |
distributed
gaussian basis (molecular wave function) |
| DHF |
(1) decoupled
Hartree-Fock (2) derivative Hartree-Fock (quantum theory in calcns.
on molecules) (3) Dirac-Hartree-Fock |
| DHFR |
Dirac-Hartree-Fock-Roothaan |
| DHTF |
Debye-H�ckel-Thomas-Fermi |
| DID |
dipole-induced-dipole
(in molecular polarizabilities calcn.) |
| DIIS |
(1) diatomics-in-ionic-systems
(2) direct inversion (in the) iterative subspace (method for optimizing
MC-SCF wave functions) - P. Pulay, Chem. Phys. Lett., 73,
393 (1980) |
| DIM |
diatomics
in molecules |
| DIM-3C |
diatomics-in-mols.
method including 3-center terms (integrals) |
| DIMZO |
diatomics-in-molecules
zero-overlap |
| DIPP |
deformed
inverse-power potential |
| DIRP |
direct interaction
with product repulsion |
| DIRP-DIP |
direct interaction
with product repulsion distributed as in photodissociation |
| DISEP |
difference
integrated spatial electron populations |
| DIVAH |
diagonally
corrected vibrationally adiabatic hyperspherical (theory in scattering
calcns.) |
| DLA |
decoupled
L-dominant approximation |
| DLD |
decoupled
L-dominant method (in inelastic-scattering calcns., L=
orbital angular momentum) |
| DLMO |
density localized
molecular orbital |
| DLVO |
Derjaguin-Landau-Verwey-Overbeek
model for pair interactions |
| DMA |
distributed
multipole analysis - A.J. Stone and M. Alderton, Mol. Phys.,
56, 1047 (1985) |
| DMBE |
double many-body
expansion (in potential energy surface calcn.) |
| DMO |
delocalized
molecular orbital |
| DMP |
dichotomous
Markovian Process (J jumps between two values with the mean frequency) |
| DNO |
delocalized
natural orbital |
| DO |
diatomic
orbital |
| DODS |
different
orbitals for different spins |
| DOMO |
doubly occupied
molecular orbital |
| DOS |
density of
states (in band structures) |
| DPCILO |
differential
perturbative configuration interaction using localized orbitals |
| DPT |
degenerate
perturbation theory P.W. Atkins, Molecular Quantum Mechanics,
2nd Ed. (Oxford University Press, Oxford, 1983); A. Messiah, Quantum
Mechanics (North-Holland, Oxford, 1976) |
| DPUMPn |
double-annihilation
procedure unrestricted M�ller-Plesset nth- order |
| DQ-MBPT |
double and
quadruple excitation diagrams in many-body perturbation theory |
| DQM |
diffusion
quantum Monte-Carlo (theory) (see DQMC) |
| DQMC |
diffusion
quantum Monte-Carlo theory - D. Ceperley, B. Alder, Science
231, 555 (1986); M Quack, J. Chem. Phys., 95, 28, (1991) |
| DQMS |
dressed quasimolecular
- states approximation |
| DQ-RSPT |
double and
quadruple excitation diagrams in Rayleigh-Schr�dinger perturbation
theory |
| DQT |
dissipative
quantum tunneling (theory) |
| DRF |
direct reaction
field (for intermol. interactions) |
| DRPA |
direct random
phase approximation |
| DR-RWA |
dominant
resonance-rotating wave approximation |
| DSA |
(1) dynamic
simulated annealing (for electronic structure in liq. metals) (2)
dynamic simulated annealing (for structure refinement in molecular
mechanics) M. Levitt, J. Mol. Biol., 170, 723 (1983) |
| DSA-EOM |
dynamic simulated
annealing-equations of motion (in liq. metals) |
| DSCCR |
diffractive
sudden-closed coupled rotation (for molecule-surface scattering
calcns.) |
| DSCF |
direct self-consistent
field |
| DSDV |
Dirac-Slater
discrete variational |
| DSGE |
double Sine-Gordon
equation (for describing excitations such as kinks and solitons) |
| D-SIC |
degeneracy-dependent
self-interaction correction |
| DSPB |
distorted-wave
strong-potential Born (approxn.) |
| DSW |
Dirac scattered-wave
(often as SCF-x(alpha)-DSW method) |
| DTGF |
double-time
Green function |
| DTZHD |
double-triple-zeta-Huzinaga-Dunning |
| DVB |
diagrammatic
valence bond (in study of electronic properties) |
| DVGR |
diabatic
vibrational golden rule approximation |
| DVM |
discrete
variational method |
| DVMO |
directed-valence
molecular orbital |
| DVR |
discrete
variable representation (in wave function calcn.) |
| DVR-REV |
discrete
variable representation-ray eigenvector |
| DV-X(ALPHA) |
discrete
variational-x(alpha) (statistical exchange correlation) |
| DWA |
distorted
wave approximation - J.N.L. Connor, in The Theory of Chemical
Reaction Dynamics, edited by D.C. Clary, (D. Reidel, Dordrecht,
1986), p. 247 |
| DWB2 |
second-order
distorted-wave Born |
| DWBA |
distorted
wave Born 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 |
| DWBA3(3DWBA)
|
three-body
distorted-wave Born approximation |
| DWE |
distorted-wave
(approxn. with) exchange |
| DWES |
distorted-wave
energy sudden (for inelastic mol. collisions) |
| DWFBA |
distorted-wave
first-order Born approximation |
| DWIA |
distorted-wave
impulse approximation |
| DWIOS |
distorted
wave infinite order sudden approximation |
| DWM |
distorted
wave method |
| DWP |
diabatic
wave packet - E. Deumens and Y. Ohrn, J. Am. Chem. Soc. 92,
3181 (1988) |
| DWPE |
distorted-wave
(with) polarization (and) exchange |
| DWPO |
distorted
wave polarized orbital |
| DWSBA |
distorted
wave second Born approxn. |
| DWTM |
distorted
wave t-matrix (for electron-atom scattering) |
| DWX |
distorted-wave
approxn. with exchange |
| DZ |
(1) double
zeta (basis set) (2) Dunning-Huzinaga (basis sets) |
| DZD |
(double zeta)-diffuse
(basis set in configuration-mixing mo calcns. on mols.) |
| DZDP |
(double zeta)-diffuse-polarization
(basis set in configuration-mixing mo calcns. on mols.) |
| DZHD |
double-zeta
Huzinaga-Dunning (wave functions) |
| DZP |
double zeta
+ polarization (basis set) |
| DZPP |
double-zeta
(doubly) polarized (basis set) |
| DZRS |
double zeta
Roos-Siegbahn (wave functions) |
