xtp_basisset - Man Page

xtp_basisset [Options]

xtp_basisset [--help]

Creates votca xml basissetfiles from NWCHEM basissetfiles

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.

Written and maintained by the VOTCA Development Team <devs@votca.org>

Copyright 2009-2021 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this  file except in compliance with the License.  You may obtain a copy of the License at

      http://www.apache.org/licenses/LICENSE-2.0

Unless  required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY  KIND, either  express  or  implied.   See  the  License  for  the  specific  language  governing permissions and limitations under the License.