XTP_BASISSET(1)

📦
version 2025.1 · 3 versions
, in debian trixie, fedora 43, fedora 44, ubuntu questing, ubuntu resolute

💖 XTP_BASISSET(1) 💖

okay bestie, welcome to the manual page for xtp_basisset — she's part of the VOTCA package and she's here to serve. ✨

✨ NAME ✨

xtp_basisset — part of the VOTCA package 🫶

🌸 SYNOPSIS 🌸

xtp_basisset [OPTIONS]

xtp_basisset [--help]

yeah that's it, that's the whole entrance. lowkey elegant. 💅

🦋 DESCRIPTION 🦋

So like, what does she actually do? She creates votca xml basissetfiles from NWCHEM basissetfiles. That's the whole assignment, and she ate. 🔥

🎀 OPTIONS 🎀

here come the options, and no we are NOT skipping any, there's only four but we're giving each one main character energy: 👑

  • -h, --help — show this help message and exit. the classic. she's telling you what's up and then dipping. 🙈
  • -f, --input INPUT — NWchem file containing the basisset or Turbomole folder with element names. so you can hand her a file OR a folder, she's flexible like that. 🍓
  • -o, --outputvotca OUTPUTFILE — Path of votca outputfile. tell her where to drop the goods. 📁✨
  • -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. ngl this one's a mouthful but it matters: you're naming which basisset gets pulled out of the files, and for auxbasis sets you name the basisset that the aux basisset is supposed to be used for. iykyk. 🧚

💜 AUTHORS 💜

Written and maintained by the VOTCA Development Team <devs@votca.org> 💌 say hi, they're nice.

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. 📜✨

and that's a wrap bestie!! this was the xtp_basisset User Manual from the VOTCA Development Team, copyright era 2009-2024, page XTP_BASISSET(1) — stan a well-documented tool fr fr. 💖🦋🌸 k bye!! 💅

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