When combined with the AllCheck option, only the geometry modifications input is needed. When used with Check or Step, two input sections will be read: the first contains the charge and multiplicity, and the second contains alterations to the retrieved geometry. It may also be combined with Step, Check or AllCheck to retrieve and modify a geometry from a checkpoint file. This option may be used to modify a geometry specified in the input file using these features even when some calculation type other than an optimization is to be performed. Modify the current geometry (regardless of its coordinate system) using redundant internal coordinate modifications before performing the calculation. Note that not all steps are always present in the checkpoint file a Hessian updated message in the log file means that the corresponding step is available in the checkpoint file. It must be combined with one of Checkpoint, AllCheck or Modify. This option is used for restarting geometry optimization from intermediate points. Step=Original recovers the initial starting geometry. Retrieves the structure produced by the N th step of a failed or partial geometry optimization (it is not valid for a successful optimization). This option is not valid with Modify but may be combined with ModRedundant. Thus, only the route section and any input required by keywords within it need be specified when using this option. Checkpoint may be combined with the ModRedundant option if you want to retrieve and alter the molecule specification in a checkpoint file using redundant internal coordinate-style modifications.Ĭauses the molecule specification (including variables), the charge and multiplicity, and the title section to be taken from the checkpoint file. This action is safe since Gaussian will abort the job if an optimization fails, and consequently subsequent job steps which expect to use the optimized geometry will not be executed. For example, Geom=Checkpoint may be used by a later job step to retrieve the geometry optimized during an earlier job step from the checkpoint file. Only the charge and multiplicity are read from the input stream. ITEM SELECTION OPTIONSĬauses the molecule specification (including variables) to be taken from the checkpoint file. The Geom keyword is not meaningful without at least one item selection option. It also controls what geometry-related information is printed and use of internal consistency checks on the Z-matrix. Geom may be used to specify an alternate input source. By default, it is read from the input stream, as described previously. ![]() The Geom keyword specifies the source of the molecule specification input, options related to coordinate definitions, and geometry related output.
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