HA |
harmonic approximation |
HAAMP |
Heine-Abarenkov-Animalu
(type) model potential |
HAM |
hydrogenic atoms in molecules |
HAM/N |
hydrogenic atoms in molecules,
n = 2, 3, ... |
HAO |
(1) hybrid atomic orbital
(2) hydrogenic atomic orbital |
HAOM |
hybrid atomic orbital model |
HB |
Hartree-Bogolyubov |
HBJ |
Hougen-Bunker-Johns (hamiltonian
for molecular calcns.) |
HBV |
Hartree-Bogolyubov-Valatin
(theory in calcn. of wave functions) |
HCDW |
hydrogenic continuum distorted
wave (a wave function in calcns. on atomic and molecular collisions) |
H-CI |
Hylleraas- configuration
interaction |
HCPA |
homomorphic cluster coherent
potential approximation |
HCPT |
hard-core perturbation
theory |
HCWP |
hard corrugated wall potential |
HDVV |
Heisenberg-Dirac-Van Vleck
(hamiltonian or exchange parameter) |
HE |
half-electron method for
open shell systems using a closed shell wavefunction - M. J. S. Dewar,
J. R. Hashmall, C. G. Venier, J. Am. Chem. Soc., 90, 1953 (1968) |
HF |
Hartree-Fock |
H-F |
Hellmann-Feynman |
HF MO LCAO |
Hartree-Fock MO LCAO |
HFB |
Hartree Fock Bogolyubov |
HFB SCF RPA |
Hartree Fock Bogolyubov
SCF random phase approximation |
HFD |
Hartree-Fock-dispersion
(type of intermolecular potential) |
HFD-B |
Hartree-Fock dispersion-b
(potential, where b = adjustable parameter that modifies the HFD potential) |
HFD-C |
Hartree-Fock-dispersion
with repulsive SCF component (intermolecular potential) |
HFDR |
Hartree-Fock-Dirac-Roothaan |
HFEGE |
Hara free-electron-gas
exchange (potential) |
HFF |
Hellmann-Feynman force
approximation |
HFFC |
Hartree-Fock frozen core |
HFG |
Hartree-Fock-Gopinathan
(quantum theory or wave function) |
HFJ |
Hartree-Fock-Jucys (in
electron-correlation corrections calcn.) |
HFKS |
Hartree-Fock-Kohn-Sham
method (density-functional theory) - R. G. Parr & W. Yang, Density-Functional
Theory of Atoms and Molecules, (OUP, 1989) |
HFMD |
Hellmann-Feynman mol.-dynamics
(method in electronic structure and geometry calcns.) |
HFO |
Hartree-Fock orbital |
HFP |
(1) Hartree-Fock (plus)
Pauli (terms) (2) Hartree-Fock perturbation |
HFPD |
Hartree-Fock with proper
dissociation (wave function) |
HFPP |
Hartree-Fock pseudopotential |
HFPT |
Hartree-Fock perturbation
theory |
HFR |
Hartree-Fock-Roothaan |
HFRSPT |
Hartree-Fock Rayleigh-Schr�dinger
perturbation theory |
HFS |
Hartree Fock Slater |
HFWS |
Hartree-Fock-Wigner-Seitz |
HG |
Hermite-gaussian (functions) |
HGF |
Hermite gaussian function |
HGTF |
Hermite gaussian-type function |
HHH |
Henon-Heiles
hamiltonian used for the study of chaotic motion, effect of anharmonic
coupling in intramolecular energy redistribution (IVR) and other phenonmena
- K.G. Kay and B. Ramachandran, J. Chem. Phys., 88, 5688 (1988) |
HHOB |
high-energy
higher-order Born (approxn. for scattering calcns.) |
HKS |
(1) Hartree-Kohn-Sham
(quantum theory) (2) Hohenberg-Kohn-Sham (quantum theory) |
HLAO |
high-lying
antibonding orbital |
HLG |
Hedin-Lundqvist-Gunnarsson
(spin density functional) |
HLH |
heavy-light-heavy
(triatomic reaction system where a light atom is transfered: HL +
H -> H + LH) |
HLSP |
Heitler-London-Slater-Pauling |
HLVB |
Heitler-London
valence bond |
HMC |
hybrid Monte-Carlo |
HMC SCF |
hybrid multiconfiguration
self-consistent field |
HMI |
Hornbeck-Molnar
ionization (homonuclear associative ionization in atomic collisions) |
HMM |
half molecule
model (for electron scattering by molecules) |
HMO |
H�ckel molecular
orbital |
HMSA |
hybrid mean
spherical approximation |
HNFETB |
hybridization
of nearly free elctrons with tightly bound states (for band-structure
calcns.) |
HOCO |
highest occupied
crystal orbital |
HOCS |
harmonic-oscillator
coherent states |
HOEF |
harmonic oscillator
with external field model (in collisions) |
HOFF |
hybrid orbital
force field |
HOMBA |
higher-order
modified Born approxn. (in potential scattering) |
HOMO |
highest occupied
molecular orbital |
HONDO |
a computer
program for solving the electronic Schr�dinger equation - M. Dupuis,
J. Rys, and H. F. King, QCPE Program 336 |
HPHF |
half-projected Hartree-Fock
model |
HPM |
(1) hole-potential model
(in calcn. of mol. excited states) (2) hypervirial-perturbative method |
HPPM |
hole-particle potential
model (in mol. excited states calcns.) |
HQE |
hemiquantal equations |
HQM |
hemiquantal mechanics (in
molecular calcns.) |
HRPA |
higher random phase approximation |
HS |
hard sphere (approximation
in statistical mechanics, liquid-structure, and gas-kinetic theories) |
HSA |
hyperspherical adiabatic
(for resonances in electron-atom scattering. energy levels, and wave
functions) |
HSBOW |
helical spin bond-order
wave |
HSC |
hyperspherical coordinate
(representation in calcns. on electron-atom scattering) |
HSD |
hyperspherical diabatic
(wave functions) |
HSF |
Hiller-Sucher-Feinberg
(equation for calcn. of spin densities and charge densities in molecules) |
HSK |
Hylleraas Scherr Knight
(variational perturbation procedure) |
HS-MR-CCSD |
Hilbert space-multireference-coupled
cluster (with) single (and) double (excitations) |
HSOS-CCSD |
high-spin open-shell-CCSD |
HT |
Herzberg-Teller (wave functions) |
HTD |
Hancock-Truhlar-Dykstra
(potential energy surface) |
HVT |
hypervirial theory |
HY-CIVB |
Hylleraas-configuration
interaction valence bond |