NAME

xtp_basisset - Part of the VOTCA package

SYNOPSIS

xtp_basisset [OPTIONS]

xtp_basisset [–help]

DESCRIPTION

Creates votca xml basissetfiles from NWCHEM basissetfiles

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.