#ZMATRIX FOR WINDOWS 10 KEYGEN#
units - keyword specifying that a value will be entered by the user for the string variable.Subsequently, the user can direct a module to a named geometry by using the SET directive (see the example in Section 5.7) to associate the default name of geometry with the alternate name. However, multiple geometries may be specified by using a different name for each. - user-supplied name for the geometry the default name is geometry, and all NWChem modules look for a geometry with this name.The following list describes all options and their defaults. As described above, the first line of the directive has the general form,Īll of the keywords and input on this line are optional. This section presents the options that can be specified using the keywords and optional input on the main line of the GEOMETRY directive. The following sections present the input for this compound directive in detail, describing the options available and the usages of the various keywords in each of the three main parts. lattice parameters (needed only for periodic systems).Cartesian coordinates or Z-matrix input to specify the locations of the atoms and centers.keywords on the first line of the directive (to specify such optional input as the geometry name, input units, and print level for the output).The three main parts of the GEOMETRY directive are: The directive therefore appears to be rather long and complicated when presented in its general form, as follows: The directive allows the user to specify the geometry with a relatively small amount of input, but there are a large number of optional keywords and additional subordinate directives that the user can specify, if needed. The GEOMETRY directive is a compound directive that allows the user to define the geometry to be used for a given calculation. 1.8 SYSTEM - Lattice parameters for periodic systems.1.7 Applying constraints in geometry optimizations.1.6 ZCOORD - Forcing internal coordinates.1.2.1.6 Hexagonal space groups (group numbers: 168-194).1.2.1.4 Tetragonal space groups (group numbers: 75-142).1.2.1.3 Orthorhombic space groups (group numbers: 16-74).
1.2.1.2 Monoclinic space groups (group numbers: 3-15).1.2.1.1 Triclinic space groups (group numbers: 1-2).1.2.1 Names of 3-dimensional space groups.
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