units - keyword specifying that a value will be enteredīy the user for the string variable.Name of geometry with the alternate name. The example in Section 5.7) to associate the default The user can direct a module to a named geometry by However, multiple geometries mayīe specified by using a different name for each. - user-supplied name for the geometry theĭefault name is geometry, and all NWChem modules look for a.List describes all options and their defaults. This section presents the options that can be specified using the keywordsĪnd optional input on the main line of the GEOMETRY directive.Īs described above, the first line of the directive has the general form,Īll of the keywords and input on this line are optional. Keywords in each of the three main parts. The following sections present the input for this compound directive inĭetail, describing the options available and the usages of the various lattice parameters (needed only for periodic systems).Cartesian coordinates or Z-matrix input to specify the locations.Input as the geometry name, input units, and print level for the output) keywords on the first line of the directive (to specify such optional.The three main parts of the GEOMETRY directive The directive therefore appears to be rather longĪnd complicated when presented in its general form, as follows: Keywords and additional subordinate directives that the user can Small amount of input, but there are a large number of optional Theĭirective allows the user to specify the geometry with a relatively User to define the geometry to be used for a given calculation. The GEOMETRY directive is a compound directive that allows the 6.7 SYSTEM - Lattice parameters for periodic systems.6.6 Applying constraints in geometry optimizations.6.5 ZCOORD - Forcing internal coordinates.
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