Contents of TAPE21

Follows a survey of the sections and variables on TAPE21. Details may differ between different run types (SinglePoint, Frequencies...). Most items should be self-explanatory. Some are only significant for internal proceedings of the program and will not be explained in detail. The sections are described in an order that corresponds to the order in which they are generated and hence printed by the KF utility programs. However, the order of generation depends somewhat on the type of application, so some difference may be found when comparing to your own TAPE21 printout.

Note that variable and section names may contain spaces: these are significant.

A special section is the 'SUPERINDEX' section, which is in fact a table-of-contents that lists all the sections in the file, with technical information regarding their position on the file, the amount of data corresponding to that section and similar items. The SUPERINDEX section is not discussed further here. See the KF documentation for more details.

Section General
Section Geometry
Section Fragments
Section AtomTypes
Section Properties
Section Basis
Section Core
Section Fit
Section Num Int Params
Section Symmetry
Section Spin_orbit
Section Energy
Section Point_Charges
Section GeoOpt
Section TS
Section LT
Section IRC
Section IRC_Forward
Section IRC_Backward
Section Freq
Sections Ftyp n
Sections Ftyp n?
Section Freq Symmetry
Sections X
Sections Atyp n X
Section LqbasxLqfitx_xyznuc
Section GenptData
Section Multipole matrix elements
Section Irreducible matrix elements
Section ETS

 

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