Natural Localized Molecular Orbitals (NLMO)

• Reference
  A. E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736-1740 (1985).
  

• NLMO's
  Natural localized molecular orbitals (NLMOs) are semi-localized MOs that are automatically calculated for several keywords (DIPOLE, NCS, NJC, STERIC, PLOT) as well as for the NLMO keyword. The composition of each NLMO is displayed in terms of the %-contribution from its parent NBO, as well as the atomic hybrids contributing to the "delocalization tail" needed for full double occupancy. Results are illustrated for the formamide molecule, RHF/3-21G level at B3LYP/6-311++G** geometry (see NBO 5.0 Manual, p. B22 for additional discussion).

• Sample Input (G9X)
  
  

    #rhf/3-21g pop=nboread 
  
    RHF/3-21G for formamide (H2NCHO)
  
    0 1 
    H -1.908544  0.420906  0.000111 
    H -1.188060 -1.161135  0.000063 
    N -1.084526 -0.157315  0.000032 
    C  0.163001  0.386691 -0.000154 
    O  1.196265 -0.246372  0.000051 
    H  0.140159  1.492269  0.000126
  
    $nbo nlmo $end 
  

  
  

• Sample Input (G91) Martin Diefenbach
  
  

  #P B3LYP/6-31+G* GFInput
     Pop(NBOread)
  
  formamide
  
  0  1
   H -1.908544  0.420906  0.000111
   H -1.188060 -1.161135  0.000063
   N -1.084526 -0.157315  0.000032
   C  0.163001  0.386691 -0.000154
   O  1.196265 -0.246372  0.000051
   H  0.140159  1.492269  0.000126
  
  $nbo aonlmo $end