7. Reference¶

7.1. Programs¶

7.1.1. xtp_basisset¶

7.1.1.1. NAME¶

xtp_basisset - Part of the VOTCA package

7.1.1.2. SYNOPSIS¶

xtp_basisset [OPTIONS]

xtp_basisset [–help]

7.1.1.3. DESCRIPTION¶

Creates votca xml basissetfiles from NWCHEM basissetfiles

7.1.1.4. OPTIONS¶

options:

  -h, --help                          show this help message and exit
  -f, --input INPUT                   NWchem file containing the basisset or
                                      Turbomole folder with element names.
  -o, --outputvotca OUTPUTFILE        Path of votca outputfile
  -t, --turbomolebasisset TURBOBASIS  For turbomole specify the basisset that
                                      is supposed to be extracted from Files,
                                      for auxbasis sets the basisset the aux
                                      basisset is supposed to be used for.

7.1.2. xtp_update_mapfile¶

7.1.2.1. NAME¶

xtp_update_mapfile - Part of the VOTCA package

7.1.2.2. SYNOPSIS¶

xtp_update_mapfile [OPTIONS]

xtp_update_mapfile [–help]

7.1.2.3. DESCRIPTION¶

Updates the CTP mapping file to VOTCA XTP

7.1.2.4. OPTIONS¶

options:

  -h, --help                  show this help message and exit
  -sin, --S_input S_INPUT     Mapping file to update.
  -sout, --S_output S_OUTPUT  Filename of new Mapping file.

7.1.3. xtp_modify_jobfile¶

7.1.3.1. NAME¶

xtp_modify_jobfile - Part of the VOTCA package

7.1.3.2. SYNOPSIS¶

xtp_modify_jobfile [OPTIONS]

xtp_modify_jobfile [–help]

7.1.3.3. DESCRIPTION¶

Creates a subset Jobfile from a larger Jobfile using selection criteria

7.1.3.4. OPTIONS¶

options:

  -h, --help                           show this help message and exit
  -i, --input J_INPUT                  Jobfile file to select from.
  -o, --output J_OUTPUT                Filename to write new jobfile to.
  -l, --job_ids JOB_IDS [JOB_IDS ...]  Either a list of ids '1 3 5' or a range
                                       '1-5' or a combination thereof
  -s, --selector SELECTOR              A more flexible way to select jobs can
                                       be combined with ranges. Specify the
                                       xml tag you want inside the job via
                                       e.g. 'input/regions/region.id:0'. The
                                       tag must exist and the value behind the
                                       colon supports '?' and '*' wildcards

7.1.4. xtp_qmmm2qm¶

7.1.4.1. NAME¶

xtp_qmmm2qm - Part of the VOTCA package

7.1.4.2. SYNOPSIS¶

xtp_qmmm2qm [OPTIONS]

xtp_qmmm2qm [–help]

7.1.4.3. DESCRIPTION¶

Convert QMMM orb file into a DFTGWBSE-like orb file usable by gencube,densityanalysis,…

7.1.4.4. OPTIONS¶

options:

  -h, --help           show this help message and exit
  -f, --file FILE      Input File (String)
  -r, --region REGION  QMMM region number (Index)
  -v, --verbosity      Verbose mode