Class QSiteInput

Create a QSite input object, either from a jobname or QSite input
file path.

Parameters

name (str)
    One of:
      jobname -   Default parameters are used.
    or
      file path - Parameters are read from specified file.
                  File must be in current working directory.

Provide dictionary-like access to &gen section

Decorators:

• @property

Provide dictionary-like access to the &mmkey section.

Decorators:

• @property

Provide dictionary-like access to &mopac section

Decorators:

• @property

Provide access to the &qmregion section.

Decorators:

• @property

Set the mae structure file to be used. If the structure file name doesn't match the current job/file name it will be copied to the current directory and renamed to <jobname>.<ext>.

Add a QM molecule to the QM region specification.

This creates a Cut instance and adds it to the qmregion attribute.

Add a QM cut to the QM region specification.

The keywords here are the same as the Cut class constructor. Calling this method is equivalent to creating a Cut instance and adding it to the QSiteInput instance by calling qmregion.append().

Add a hydrogen cap to the QM region specification.

The keywords here are the same as the HydrogenCap class constructor. Calling this method is equivalent to creating a HydrogenCap instance and adding it to the QSiteInput instance by calling qmregion.append().

Write the input file to <jobname>.in. The structure file will also be written to <jobname>.<ext>, where <ext> is the extension of the specified structure file.

Structure file must be specified via setStructureFile() first.

Previous file with this name is overwritten.

jobname

Value:

property(_getJobName, _setJobName, doc= "get/set the jobname; " "setti ng the jobname also sets the filename")