NBO Keyword/Keylist
Alphabetical Listings, Quick Summaries,
and Page References in NBO 5.0 Manual
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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.)
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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.)
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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.)
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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.)
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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.
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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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