Natural Resonance Theory (NRT) Analysis
-
Reference
E. D. Glendening and F. Weinhold, J. Comp. Chem. 19, 593-609, 610-627 (1998)
E. D. Glendening, J. K. Badenhoop and F. Weinhold, J. Comp. Chem. 19, 628-646 (1998)
-
Notes
NRT analysis is performed by including the "NRT" keyword in the $NBO keylist, as illustrated below for the formamide molecule (RHF/3-21G level at B3LYP/6-311++G** geometry). (See NBO 6.0 Manual, pp. B72-96, for additional examples). NRT-related keywords and keylists control the number and type of reference structures, formal charges, numerical optimization method, and other details of the NRT search. The NRT keyword also activates the search for 3-center, 4-electron hyperbonds (3CHB).
-
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 nrt $end