NRTSTR keylist

For consistency of comparisons, the four tabulated structures were assigned as reference structures ( NRTSTR keylist) with full density-matrix averaging (NRTFDM keyword) for each species. 

In this case the default NRT procedure was constrained (with NRTSTR keylist) to ensure that the NBO Lewis structure 13a was selected as the leading NRT structure, for consistency with other states. (The default NRT procedure gives a three-mem-bered C-C-0 ring structure with a highly polarized tTc-o bond [nearly all concentrated on O, as in 13a] that complicates direct comparisons with other states.)... 

Further examples of open-shell NRTSTR keylists and other special NRT job control keywords for difficult cases (see NBO Manual, p. B-75ff) will be illustrated in the following chapters. 

Construct the NRTSTR keylist that specifies inclusion of the five principal resonance structure (Problem 5.3) for isomeric forms 1-5 as reference structures. Repeat NRT analysis of each isomer with inclusion of the NRTSTR keylist. Report the significant changes (if any) in calculated weightings or bond orders for any species. 

Section B also contains additional information on individual keyword options, including syntax of varied DEL options (p. B-16ff), rules for constructing SCHOOSE B-14ff) and NRTSTR (p. B-77ff) keylist input, details of ARCHIVE... 

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