NBO Keyword/Keylist

Alphabetical Listings, Quick Summaries,
and Page References in NBO 5.0 Manual

Main Program Option Keywords
These keywords serve to activate all major NBO tasks. While no special keywords are required for the most rudimentary [default] NPA and NBO analysis tasks, unique keywords serve to activate each of the special program options and features (such as NCS: Natural Chemical Shielding Analysis) that distinguish NBO 5.0 from its precedessors. (Many keywords include optional numerical values or bracket-list parameters.)

Control Option Keywords
These keywords "control" major NBO tasks, allowing alteration of program thresholds or methods, requesting additional printout or detail, or otherwise modifying or supplementing the tasks performed by main program keywords. (Many keywords include optional numerical values or bracket-list parameters.)

Operator Matrix Output Keywords
These keywords control the output (to print file or external disk) of some or all matrix elements of the operators that represent quantum mechanical properties (kinetic or potential energy, dipole moment, density,...) in a chosen basis set. Each keyword can be "constructed" by the user to include the abbreviation for any desired operator (OP) and localized basis set (BAS) in a highly flexible fashion. (All keywords may contain optional bracket-list input to control the number and type of requested elements.)

Transformation Matrix Output Keywords
These keywords control the output (to print file or external disk) of some or all matrix elements of the transformation matrices from one basis set to another (such as the LCNAO-MO coefficients from the NAO to the MO basis). Each keyword can be "constructed" as a composite of abbreviations for the desired pair of basis sets in highly flexible fashion. (All keywords may contain optional bracket-list input to control the number and type of requested elements.)

Auxiliary Keylists
These keylists (following the main $NBO ... $END keylist) contain special lists, keywords, or commands to control more complex analysis tasks (such as the $DEL ... $END keylist to specify lists of orbitals or orbital interactions to be "deleted" from the calculation). The required content and syntax of each keylist is specific to the task it performs; consult the appropriate section of the NBO 5.0 Manual.

Auxiliary GENNBO Keylists (FILE47 input)
These keylists only appear in the FILE47 "archive" file that is used as input for the stand-alone GENNBO program, and is ordinarily prepared automatically by the host electronic structure system in a manner that is transparent to the user. (Details of these keylists are normally of interest only to programmers or those attempting highly unusual applications of the NBO program.)

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