Localized Analysis of Canonical Molecular Orbitals (CMO)
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Reference
F. Weinhold and C. R. Landis, Discovering Chemistry with Natural Bond Orbitals (Wiley, 2012), p. 78, 114, 226, 273-6;
"MO vs. NBO Analysis: What's the Difference?" Tutorial
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Notes
CMO analysis provides a convenient alternative to the NBOMO keyword by tabulating the leading NBO contributions (bonding, nonbonding, or antibonding) to give a concise NBO description of each canonical MO. Default CMO analysis (keyword CMO) is presented in two tables: (1) A table of leading NBO contributions to each MO [LCNBO-MO coefficients with magnitude exceeding (0.05)1/2]; and (2) a table of "MO atom-atom bonding character" formed by summing the NBO contributions of bonding (BD), nonbonding (CR, LP, RY), and antibonding (BD*) type within each MO. CMO keyword results are illustrated for the formamide molecule, RHF/3-21G level at B3LYP/6-311++G** geometry (see NBO 6.0 Manual, pp. B133-137 for additional discussion).
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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 cmo $end