Summary of Natural Bond Orbital Analysis (NBOSUM)
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Reference
A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899-926 (1988);
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Notes
The NBO Summary Table is printed by default ("NBOSUM" keyword is optional). NBOs are grouped by "molecular unit" (a collection of atoms linked by Lewis-type NBOs, usually synonymous with "molecule"). Each NBO is displayed with its occupancy, energy (when a 1-e Hamiltonian is available), and ordered list of non-Lewis delocalizations, each labelled by the skeletal connectivity to the donor NBO [g (geminal), v (vicinal), or r (remote)]. Results are illustrated for the formamide molecule, RHF/3-21G level at B3LYP/6-311++G** geometry (see NBO 6.0 Manual, p. A22 for additional discussion).
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Sample Input (G9X)
#rhf/3-21g pop=nbo
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