NAO |
natural
atomic orbital |
NAP |
nearest
approach point |
NAPA |
numerical
analytical propagator algorithm - M. Tuckerman, G. Martyne, and B.
J. Berne, J. Chem. Phys. 93, 1287 (1990) |
NBMO |
nonbonded
molecular orbital |
NBO |
natural
bond orbital |
NCC |
natural
collision coordinates - R.A. Marcus, J. Chem. Phys., 45, 4500
(1966) |
NCMET |
nonclosed
shell many electron theory |
ND |
nonlinear
dynamics |
NDC |
nuclear
dynamic coordinates |
NDDO |
neglect
of diatomic differential overlap (approximation used for solution
of the electronic Schr�dinger equation) - J. N. Murrell & A. J.
Harget, Semi-empirical Self-consistent-field Molecular Orbital
Theory of Molecules, Wiley-Interscience, 1972 |
NDLM |
nondiagonal
Lagrange multiplier |
NDO |
neglect
of differential overlap |
NDOL(ND0-l) |
neglect
of differential overlap-azimutal quantum number (of valence AO's) |
NDWBA |
normalized
distorted-wave Born approximation |
NEBD |
nonequilibrium
Brownian dynamics |
NEMD |
nonequilibrium
molecular dynamics - (eg) M.P. Allen and D.J. Tildesley, Computer
Simulations of Liquids (Oxford Science Publications, Oxford, 1990),
Chapter 8 |
NEMO |
nonempirical
molecular orbital |
NEVE |
nonempirical
valence electron method |
NFE-TB |
nearly-free-electron
tight-bonding (for electronic structure) |
NHF |
(1)
nonrelativistic numerical Hartree-Fock (2) numerical Hartree-Fock |
NHF(FC) |
nonrelativistic
numerical Hartree-Fock (frozen-core potential) |
NHFPT |
nonorthogonal
Hartree-Fock perturbation theory |
NHO |
natural
hybrid orbital |
NHOMO |
next
highest occupied molecular orbital |
NI |
nonadiabatic
interaction |
NIEM |
noniterative
integral equation method |
NISTO |
non-integer
Slater-type orbital |
NITM |
normalized
irreducible tensorial matrix |
NLDA |
nonlocal
density approxn |
NLDF |
nonlocal
density functional |
NLMO |
(1)
natural localized molecular orbital (2) nonorthogonal localized molecular
orbital |
NLRT |
non
linear relaxation time |
NLS |
nonlinear
Schr�dinger equation |
NL-SCF |
nonlocal
(density functional)-self-consistent field |
NLSD |
nonlocal
spin density (functional theory) |
NLSLE |
nonlinear
Schr�dinger-Langevin equation |
NLXC |
nonlocal
exchange correlation (potential) |
NMCSCF |
numerical
multiconfiguration self-consistent field |
NMO |
natural
magnetic orbital |
NMPIMC |
normal
mode path integral Monte-Carlo |
NNBI |
neglect
of nonbonded interactions |
NNDO |
neglect
of nonbonded differential overlap |
NO |
natural
orbital |
NOEL |
number
of overlapping electrons |
NOLMOs |
nonorthogonal
(strictly) local molecular orbitals |
NOONS |
natural
orbitals occupation numbers |
NPA |
natural
population analysis (for electron configuration of molecules) |
NPSO |
nonpaired
spatial orbital |
NPSSMO |
nonpaired
spin spatial molecular orbital |
NRCT |
near-resonance
charge transfer |
NRHF |
numerical
restricted Hartree-Fock |
NRIOSA |
nonreactive
infinite-order sudden approxn. |
NRO |
natural
reaction orbital |
NRRW |
nonreversible
random walk |
NSCF |
non-self-consistent
field |
NSE |
nonlinear
Schr�dinger equation |
NSH |
normalized
spherical harmonic (hamiltonian) |
NSO |
natural
spin orbitals |
NTB |
nonorthogonal
tight-binding |
NTO |
natural
transition orbital method (for excited states) |
NVP |
Newton
variational principle |
NZRPA |
normalized
zero-range potential approxn |