| XTP_BASISSET(1) | General Commands Manual | XTP_BASISSET(1) |
xtp_basisset - Part of the VOTCA package
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.
| xtp_basisset User Manual | VOTCA Development Team |