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                   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.

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

Copyright 2009-2024 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.