| 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 |
