General 1e Property Analysis (PROP)
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Reference
E.D. Glendening, C. R. Landis, and F. Weinhold, J. Comp. Chem. 34, 1429-1437 (2013) .
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Notes
The PROP (property) keyword provides a powerful and versatile tool to perform NBO analysis of any 1e property that is available from the host ESS program or input .47 archive file. Familiar 1e properties include kinetic energy (PROP=KINETIC), nuclear-electron attraction (PROP=V), Fock or Kohn-Sham operator (PROP=F), dipole moment (PROP=DIPOLE), electron density (PROP=DM), or any other property solely dependent on electron density. As indicated by examples given above, the PROP keyword must include identification of the property (e.g., PROP=KINETIC) that can be matched to .gen file input (e.g., $KINETIC keylist) or provided by the host ESS program through ESS/NBO message-passing protocol.PROP output resembles DIPOLE or NJC output in expressing the overall property as a sum of Lewis (L) and non-Lewis (NL) contributions, with subsidiary correlation correction for post-SCF methods. The property is thereby described as a sum of bond-properties (NBO contributions), each modified by delocalization (NLMO increments or decrements) and electron-correlation corrections to give the calculated expectation value.
PROP keyword output for the kinetic energy operator (PROP=KINETIC) is illustrated below in sample output for the formamide molecule (RHF/3-21G level). See the NBO 6.0 Manual, p. B190, for additional discussion of PROP (and related DPROP) keyword usage.
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Sample Gaussian Input
#rhf/3-21g pop=nboread
RHF/3-21G for formamide (H2NCHO)
0 1
H -1.91338 -0.34957 0.00000
H -0.65570 -1.51410 0.00000
N -0.94020 -0.55750 0.00000
C 0.00000 0.41595 0.00000
O 1.19830 0.23282 0.00000
H -0.43592 1.40790 0.00000
$nbo prop=kinetic $end