| 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 |
