XTP_MAKEAUXBASIS(1)

🦋 xtp_makeauxbasis — NAME 🦋

okay so bestie, xtp_makeauxbasis is a User Command and what it does is Creates votca xml aux-basissetfiles from votca basissetfiles. that's the whole vibe. auxiliary basis files, generated, from your regular basis set files. slay 💅

✨ DESCRIPTION ✨

so like, first things first, the branding moment:

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========   VOTCA (http://www.votca.org)   ========
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it's literally THE VOTCA::XTP creator of aux-basissetfiles, no cap. main character energy fr fr 👑

and listen, if something goes wrong (😭), please submit bugs to bugs@votca.org. they want to hear from you. that's the group chat you send your problems to.

this is xtp_update, version 1.5 — note that down, iykyk.

and the actual job description, one more time for the people in the back: Creates votca xml aux-basissetfiles from votca basissetfiles. that's it. that's the task. iconic.

🎀 optional arguments: 🎀

bestie these are the flags. every single one. we are not skipping any. let's go 🫶

• -h, --help — show this help message and exit. the classic. the icon. when in doubt, ask for help 💖
• -f BASISFILE, --basisfile BASISFILE — xtp basissetfile. this is the one you're feeding in, the source material, the moment.
• -o OUTFILE, --outfile OUTFILE — optional file to write basisset to. it's optional bestie, but if you want it somewhere specific, here's where you say so ✨
• -g GROUPING, --grouping GROUPING — Cutoff at which basisfunctions are grouped together in deviation from the arithmetic mean; Default 0.1. so like, past this threshold, the basis functions get grouped up instead of just being the arithmetic mean. very demure, very mindful grouping 🌸
• -c CUTOFF, --cutoff CUTOFF — Cutoff for very localised basisfunctions; Default 60. the localized ones, they get a cutoff. periodt.
• -e ELEMENT, --element ELEMENT — Print out only the element specified. just one element. just the one you asked for. no extras 💅
• -l LMAX, --lmax LMAX — maximum angular momentum in aux basisset: Default: 4. the ceiling on angular momentum, and it starts at 4 🦋

🌈 SEE ALSO 🌈

• http://www.votca.org/ — go look, it's right there, the whole site 🫶

💀 quick vibe check reminder: this page is xtp_makeauxbasis version 1.5, dated February 2019, and it lives in the User Commands section of the manual. that's the footer, bestie, and now you know the whole thing. mwah 💖✨🎀