At least one spacing character must precede and follow each keyword and each value. Within the gen section, allowed keywords are followed by numerical arguments giving their values, whose meanings are explained in Section 8.6. Thus, for example, the general keyword section may begin with `&gen' or `$gen' and ends with `&' or `$'. The section name follows immediately after the first `&' or `$'. Character string keyword values may be limited to a small set, as for a basis set description, or may allow a general string like a file name.Įach section is delineated by a pair of `&' or `$' characters. Real values can optionally include a `d' or `e' floating point power of ten. Generally, valid integer values are limited to a small set which differs for each keyword. Keywords in the gen section can have integer, real, or character string values. Requests NBO (Natural Bond Orbital) calculation.Įach section has a distinct format the formats are described in detail in the rest of this chapter. If the geometry was symmetrized, as described in Section, a comment indicating the point group to which it was symmetrized appears. If an input file was produced using the interface, text entered in the box marked Comment in the Run or Save window generally appears on the fourth line of the input file. For information about how to use this grid in a Jaguar calculation, see the Grid and Dealiasing Function Keywords subsection of Section 8.6.Ĭomments in the input file are ignored by Jaguar. Grid weights are only used in charge fitting, so if you don't want to use them, use a `0' as a placeholder. The file should have a line for each grid point, and each line should list, in order, the x, y, and z Cartesian coordinates (in angstroms) and the weight for that grid point. You can specify a file on another host, or under another account name on that host, by listing the file name in the format :, or GPTSFILE line allows you to use grid points and weights from an input file for any one grid used during the calculation. If a file name listed in the input file ends with `.Z' (for example, "BASISFILE: "), Jaguar will copy the file and uncompress it. If you want to use non-default choices for any of these files, you can specify their paths and names on the appropriate lines of the input file. ![]() lewis data files are described in Chapter 9. Where only the zmat section, which contains the geometry and will be described later in this chapter, is actually required.
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