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_autogen_mapping

7.1.4.1. NAME

xtp_autogen_mapping - Part of the VOTCA package

7.1.4.2. SYNOPSIS

xtp_autogen_mapping [OPTIONS]

xtp_autogen_mapping [–help]

7.1.4.3. DESCRIPTION

Automatically generate a mapping file

7.1.4.4. OPTIONS

options:

  -h, --help            show this help message and exit
  -pdb, --pdbfile PDBFILE
                        PDB coordinate file
  -opt, --optimize      optimization of XYZ and MPS files
  -s, --states {n,e,h} [{n,e,h} ...]
                        which states to optimize
  -orca, --orca ORCA    full path to ORCA executable
  -f, --functional FUNCTIONAL
                        DFT functional
  -b, --basis BASIS     basis set
  --nori                Do not to use the Resolution of Identity approximation
  -m, --mdname MDNAME   Name of the molecule in the MD topology
  -t, --threads THREADS
                        Number of threads to use in ORCA
  --version             show program's version number and exit

7.1.5. xtp_qmmm2qm

7.1.5.1. NAME

xtp_qmmm2qm - Part of the VOTCA package

7.1.5.2. SYNOPSIS

xtp_qmmm2qm [OPTIONS]

xtp_qmmm2qm [–help]

7.1.5.3. DESCRIPTION

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

7.1.5.4. 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