Total density of the specified type (see below). The keywords Homo, Lumo, All, OccA (all α occupied), OccB, Valence and Virtuals may also be used in place of a specific orbital number. The desired kind of cube is specified via one of the following keywords at the first prompt: It prompts you for the required information: This utility creates a cube file from the information stored in a Gaussian 16W checkpoint file, in a manner similar to the Cube keyword. The default is 0 (-d, one or more times). Other Itemsīuild a new Z-matrix rather than use the read-in matrixĪlso implies generating connectivity from internal radii ( -rebuildzmat). Subtract generalized density in field M from the density in field N, and then convert to natural orbitals ( -mdensity). Generate natural orbitals for the orbital specified in the N field ( -density).ĭensity N – density M, and convert to natural orbitals The options in this area are available only when the input file type is checkpoint and the output file type is a CaChe molecule file. Keep atom order as close to input order as possibleĬorresponds to the -order option. Generate connectivity using internal radii Connectivity AreaĪssume all atoms bonded for connectivity generation Round parameters before assigning symmetry ( -round). Round Z-matrix parameters to 0.01 Å and 1-degree symmetry operationsĪverage input coordinates using approximate symmetry operations to achieve exact symmetry ( -symav). This is the default.Īverage coordinates using approx. Use tight cutoffs for determining symmetryĭon’t average input coordinates ( -nosymav). Use loose cutoffs for determining symmetryĪssume molecular symmetry more easily ( -lsymm). (The unchecked state corresponds to -nosymm.) If checked (default), then use symmetry information in converting the input. The corresponding NewZMat command line options are indicated in parentheses. This window is used to set other conversion options. Output a Z-matrix within a checkpoint file. The radio buttons on this window specify the format of the generated file: If checked (unchecked is the default), angles in the file to be converted are assumed to be in radians rather than degrees ( -urad). If checked (unchecked is the default), distances in the file to be converted are assumed to be in Bohr rather than angstroms ( -ubohr). The radio buttons on this window specify the format of the file to be converted: Radio ButtonĮxtract a Z-matrix from a Gaussian 16 checkpoint file, from the optimization step indicated in the Checkpt Geom Opt. This option is not implemented in the current version of Gaussian 16W. If checked, edit the new input file after conversion using the designated external editor (default is unchecked). If checked, edit the new input file after converting using the Job Edit window (default is unchecked). The default is checked if the selected file is not a. If checked, load the converted job into memory. The Load button (appears as a file folder icon) can be used to load a different input file to be converted. The Cancel button returns you to the Job Processing window without converting any file. The Convert button begins the conversion of the designated file, using currently set options. The default is the filename of the file to be converted with the extension GJF. The Generated Filename field is used to specify the name of the converted file. It is an interface to the standard NewZMat utility which is included with Gaussian 16. By default, it converts files to Gaussian 16W input files (.GJF files). It is reached via the NewZMat item on the Utilities menu. The NewZMat File Conversionwindow controls file conversions. We will consider them here in the same order as they appear in that menu, beginning with the NewZMat facility. They are accessible via the various items on the Utilities menu in the program’s main window. A number of utility programs are included with Gaussian 16W.
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