Files::TARGETS: Difference between revisions
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| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| set the set as a reference. In the reference mode, the set can contain only one point. | | set the set as a reference. In the reference mode, the set can contain only one point. This option is mutually exclusive with ''references'' and ''shift2zero''. | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| references | | references | ||
| | | | ||
| [[Control key types|list]] | | [[Control key types|list]] | ||
| names of sets, which are references for this set. This option is mutually exclusive with ''isreference' and 'shift2zero'. | | names of sets, which are references for this set. This option is mutually exclusive with ''isreference'' and ''shift2zero''. | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| shift2zero | | shift2zero | ||
| off | | off | ||
| [[Control key types|logical]] | | [[Control key types|logical]] | ||
| make TRG energies relative to the global minima. This option is mutually exclusive with ''isreference' and 'reference'. | | make TRG energies relative to the global minima. This option is mutually exclusive with ''isreference'' and ''reference''. | ||
|- | |- | ||
| colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Points'' | | colspan="4" style="vertical-align: top; background-color: #d6d6d6; text-align:center;" | ''Points'' | ||
| Line 117: | Line 117: | ||
| save geometries of all points at the end of each [[Files::FFOPT|{FFOPT}]] group | | save geometries of all points at the end of each [[Files::FFOPT|{FFOPT}]] group | ||
|- style="vertical-align: top; background-color: #f6f6f6;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| nofreqs | |||
| off | |||
| [[Control key types|logical]] | |||
| do not calculate TRG vibrational frequencies when a point contains TRG Hessian | |||
|- style="vertical-align: top;" | |||
| wmode | | wmode | ||
| "auto" | | "auto" | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| weight mode. Supported modes: auto and ire2 | | weight mode. Supported modes: auto and ire2 | ||
|- style="vertical-align: top;" | |- style="vertical-align: top; background-color: #f6f6f6;" | ||
| point | | point | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| file name of point optionally followed by its weight. Multiple number of 'point specifications can be provided. | | file name of point optionally followed by its weight. Multiple number of ''point'' specifications can be provided. | ||
|- style="vertical-align: top | |- style="vertical-align: top;" | ||
| points | | points | ||
| | | | ||
| [[Control key types|string]] | | [[Control key types|string]] | ||
| file name of stream with points optionally followed by its weight. Multiple number of 'points' specifications can be provided. | | file name of stream with points optionally followed by its weight. Multiple number of ''points'' specifications can be provided. | ||
|} | |} | ||