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ACRONYMS USED IN THEORETICAL CHEMISTRY

Please follow the alphabetical links below to each acronym on file.

 

A B C D E F G H I J K L M N
O P Q R S T U V W X Y Z c 2

P

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)

 

A B C D E F G H I J K L M N
O P Q R S T U V W X Y Z c 2

 


The focal point to which to send comments and suggestions is the coordinator of the project:

RONALD D. BROWN
Chemistry Department, Monash University, Clayton Victoria 3168, Australia
Responses by e-mail would be particularly appreciated, the number being:
[email protected]
another alternative is fax at: +61 3 9905 4597



Page last modified 27 May, 1999.
Copyright � 1997, 98, 99 International Union of Pure and Applied Chemistry.

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