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 INPUT                        NWchem file containing the
                                                 basisset or Turbomole folder
                                                 with element names.
  -o OUTPUTFILE, --outputvotca OUTPUTFILE        Path of votca outputfile
  -t TURBOBASIS, --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.