
NAME
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**xtp_autogen_mapping** - Part of the VOTCA package

SYNOPSIS
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**xtp_autogen_mapping** [OPTIONS]

**xtp_autogen_mapping** [--help]



DESCRIPTION
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Automatically generate a mapping file






OPTIONS
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.. highlight:: none

::

  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
