PAM |
periodic
Anderson model |
PAO |
(1)
polarized atomic orbital (2) pseudo-atomic orbital |
PB |
polarized
Born |
PBO |
polarized
Born-Oppenheimer |
PC |
phase
conjugator |
PC-TD-SCF |
perturbation-corrected
time-dependent SCF |
PCA |
principal-component
analysis (for determining which variables are most important in complex
systems. Used in analysis of statistical data, complex kinetic systems,
etc) |
PCCS |
phase-corrected
coupled-states (approxn. for scattering calcns.) |
PCDW |
Pluvinage
continuum distorted wave ( a wave function in calcns. on atomic and
molecular collisions) |
PCDW |
projectile
continuum distorted wave (in atom collision calcns.) |
PCEM |
point-charge
electrostatic model |
PCGVB |
pairwise
correlated generalized valence bond method |
PCI |
perturbative
configuration interaction |
PCID |
point-charge-induced-dipole
(model, in crystal-field-splitting) |
PCILO |
perturbative
configuration interaction using localized orbitals |
PCILOCC
PCILO |
for
crystal calculations |
PCO |
perturbational
crystal orbital |
PCMO |
precanonical
molecular orbital |
PCOP |
positron
correlation polarization (potential) |
PDDO |
projection
of diatomic differential overlap |
PDF |
pair
distribution function (mainly in statistical mechanics of fluids)
- eg, D.A. McQuarrie, Statistical Mechanics (Harper
and Row, New York, 1976) |
PDI |
point
dipole interaction (model for mol.-polarizability calcns.) |
PE |
(1)
potential energy (2) promotion energy |
PEDM |
perturbation
expansion (of the) density matrix |
PEMA |
pseudoeffective
mass approxn. (for impurity energy levels in semiconductors) |
PEMC |
pair-excitation
multiconfiguration (type of wave function) |
PEOE |
partial
equalization of orbital electronegativity (model) |
PEP |
Pauli
exclusion principle. |
PERTCI |
perturbational
configuration interaction |
PES |
potential
energy surface |
PFC |
polarized
frozen core approximation |
PFEO |
perimeter
free electron orbital |
PFOE |
polarized
first-order exchange |
PGF |
pseudo
Green function |
PGL |
(statistical)
power-gap law (in rotational energy transfer: also called SPL) - T.A.
Brunner, N. Smith, A.W. Karp, and D.E. Pritchard, J. Chem. Phys.,
74, 3324 (1981) |
PGO |
phantom
group orbital |
PHBTD |
(number)projected-Hartree-Bogolyubov
Tamm-Dancoff(quantum method) |
PHD |
p-helicity
decoupling scheme (p=momentum) |
PHF |
(1)
periodic Hartree-Fock (2) perturbative Hartree-Fock (3) projected
Hartree Fock |
PHF-OCE |
perturbative
Hartree-Fock one-center expansion |
PHFS |
perturbative
Hartree-Fock-Slater |
PHO |
pseudoharmonic
oscillator |
PIA |
peaking
impulse approxn. (for electron-exchange collisions) |
PIB |
potential
induced breathing (model in electronic-structure studies in superconductors) |
PIHMC |
path
integral hybrid Monte-Carlo |
PIMC |
path-integral
Monte-Carlo |
PIMD |
path
integral molecular dynamics |
PIMS |
photoionization
mass spectrometer |
PIVCDW |
phase
integral variational continuum distorted wave |
PLO |
partially
localized orbital |
PM3 |
modified
intermediate neglect of differential overlap - parameterization method
3 - a computer program for obtaining semiempirical solutions to the
electronic Schr�dinger equation - J. J. P. Stewart, J. Comput.
Chem. 10, 209 (1989) |
PMC-SCF |
pair
multiconfiguration-SCF (with electron pair optimization) |
PMF |
potential
of mean force (in statistical mechanics of liquids) - eg D.A.
McQuarrie, Statistical Mechanics (Harper and Row, New York,
1976) |
PMHB |
pumped-mode-heat
bath model |
PMO |
(1)
perturbation molecular orbital theory - M. J. S. Dewar and R. C. Dougherty,
The PMO Theory of Organic Chemistry, Plenum Press, New York,
1975 (2) perturbed Morse oscillator (model potential) |
PMP2 |
(spin)projected
M�ller-Plesset second-order (perturbation theory) |
PMP4 |
(spin)
projected M�ller-Plesset fourth-order (perturbation theory) |
PMPO |
perturbed
Morse Pekeris oscillator (model potential) |
PNDDO |
partial
neglect of diatomic differential overlap |
PNDO |
partial
neglect of differential overlap |
PNO |
(1)
pair natural orbital (2) pseudonatural orbital |
PNO-CE |
pseudonatural
orbital-configuration expansion |
PNO-CEPA |
pseudonatural
orbital-coupled electron pair approximation |
PNO-CI |
pseudonatural
orbital-configuration interaction |
PO |
(1)
polarization orbital (2) projection operator (3) pseudo-orbital |
PO-DVR |
potential
optimized-discrete variable representation |
PO-DVR-REV |
potential
optimized-discrete variable representation-ray eigenvector |
PO-MO |
pars
orbital-MO |
POA |
Peierls-Onsager
approxn. (in electronic structure calcns.) |
POAV |
p-orbital
axis vector analysis (electronic-structure model) |
POCH |
polarized
Ochkur |
POCI |
parent
orbital configuration interaction |
POCV |
pair
orthogonality constrained variation method |
PODS |
periodic
orbit dividing surface (which separates reactive and non-reactive
trajectories) - E. Pollak, M.S. Child, and P. Pechukas, J. Chem.
Phys., 72, 1669 (1980) |
POL-CI |
polarization
configuration interaction |
POLYATOM |
a
computer program for obtaining solutions to the electronic Schr�dinger
equation - D. B. Newmann, H. Basch, R. L. Korregay, L. C. Snyder,
J. Moskowitz, C. Hornback, and P. Liebman, QCPE Program 199 |
POLYRATE |
a
computer program for calculating rate coefficients by D.G. Truhlar
et al. Version 5 is described in Quantum chemistry program exchange
Bulletin, 13, 28-29 (1993) |
POM |
projection-operator
method |
POPW |
partially
orthogonalized plane wave |
POS |
points-on-a-sphere
(repulsion potential model, a variant of the valence-shell-electron
pair-repulsion theory) |
PP |
(1)
Pariser Parr (2) polarization propagator |
PP-MRD-CI
|
pseudopotential-multireference
double excitation-CI |
PPBA |
plane-wave
plane-wave Born approximation |
PPGVB |
perfect
pairing generalized valence bond (wave function) |
PPM |
pair
population method |
PPMSVX |
pseudopotential
multiple-scattering valence-exchange |
PPP |
(1)
Pariser-Parr-Pople method for obtaining semiempirical solutions to
the electronic Schr�dinger equation - R. G. Parr, The Quantum Theory
of Molecular Electronic Structure Benjamin, New York, 1963 (2)
positron polarization potential |
PPPM |
particle-particle
and particle-mesh (method for fluid simulation of ionic systems) -
J.W. Eastwood, R.W. Hockney and D Lawrence, Comput. Phys. Comm.,
19, 215 (1980) |
PPT-MCF |
pseudo-polarization
tensor-mutually consistent field ( for molecular interactions) |
PRDDO |
partial
retention of diatomic differential overlap |
PRMM |
propagative
r-matrix method (reactive electron-molecule scattering) |
PRMO |
partially
restricted molecular orbital |
PRS |
perturbed
rotational state (method for ion-molecule collisions) |
PS |
pseudospectral
(method in quantum scattering) - S.A. Orszag, Studies Applied Math.,
51, 253 (1972); D. Gooylieb and S.A. Orszag, Numerical Analysis
of Spectral Mehods, Theory and Application (SIAM, Philadelphia,
1977) |
PSA-CCSD |
partially
spin adapted-CCSD |
PSCA |
periodic
small-cluster approach (a many-body technique in electronic-structure
calcns.) |
PSCC |
pseudostate
close coupling |
PSCI |
(1)
partitioned (orbital hessian) super-configuration interaction (2)
pseudo configuration interaction |
PSEP |
polyhedral
skeletal electron pair (for metal clusters) |
PSHF |
pseudospectral
Hartree-Fock |
PSMO |
pseudo
MO |
PSNO |
pseudonatural
orbital |
PSOM |
pseudostate
optical model |
PSRG |
position-space
renormalization group (for density-of-states calcns.) |
PSS |
perturbed
stationary state |
PSSCF |
pseudo
SCF |
PSSR |
perturbed
stationary state with relativistic effects |
PST |
phase
space theory |
PT |
perturbation
theory |
PT2D |
second-order
perturbation theory (with) diagonal (part of Fock matrix) |
PT2F |
second-order
perturbation theory (with) Fock (matrix) |
PTGF |
perturbative-type
Green function |
PTM |
perturbation
trajectory method (in gas-surface collision dynamics) |
PTNO |
perturbation
theory natural orbital |
PTSPGF |
perturbative-type
single-particle Green function |
PUCHF |
perturbed
uncoupled Hartree-Fock |
PUHF |
(spin)-projected
unrestricted Hartree-Fock |
PUHFS |
projected
unrestricted-Hartree-Fock-Slater |
PUMP |
(1)
projected unrestricted M�ller-Plesset (2) pure (alpha-spin-state)
unrestricted M�ller-Plesset nth-order (wave function) |
PV-RR |
perturbational-variational-Rayleigh-Ritz
(matrix method in mol. calcns.) |
PVB |
projected
valence bond |
PVB-CSF |
projected
valence bond-configuration state function |
PVO |
pseudovalence
orbital |
PW-TDSE
|
plane
wave-time dependent Schr�dinger equation |
PWBA |
plane
wave Born approximation |
PWBA-BCPR
PWBA |
with
binding-energy, Coulomb-deflection, polarization, and relativistic
effects |
PWBA-C |
Coulomb
corrected plane wave Born approxn. |
PWBA-C-EX |
Coulomb
corrected plane wave Born approxn. (with) exchange |
PWBA-EX |
plane
wave Born approxn. (with) exchange |
PWBA-R |
plane
wave Born approxn. with relativistic effects |
PWBE |
plane-wave
Born approxn. with exchange |
PWEM |
partial-wave-expansion
method (in electron scattering calcns.) |
PWETF |
plane-wave
electronic translational factor (ion-atom collisions) |
PWFB |
plane-wave
first Born |
PWG
SCF |
plane-wave
gaussian self-consistent field method |
PWHF |
plane-wave
Hartree-Fock |
PWIA |
plane-wave
impulse approximation |
PWMC |
plane
wave based momentum cutoff procedure - N. Makri, Chem. Phys. Lett.
, 159, 489 (1989) |
PWO |
plane
wave orbital |
PWSB |
plane-wave
second Born |
PWSCF |
partial-wave
self-consistent field |
PWTF |
plane-wave
translation factors (in atom-ion inelastic collisions) |
PWTM |
plane-wave
t-matrix (for electron-atom scattering) |