Discussions

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  Study Polyoxovanadates with XTB

  crispom asked Dec 17, 2024 in Q&A · Unanswered

  

  

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  GP3-xTB code complexity

  tobigithub started Mar 22, 2024 in General · Closed

  

  

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  How to dock a nanotube with small molecule?

  icamps asked Jun 3, 2024 in Q&A · Unanswered

  

  

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  Keeping unit cell constant during gfnff geometry

  MasKlein-1 asked May 23, 2024 in Q&A · Unanswered

  

  

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  xtb and related binaries available for macOS using brew

  marcelmbn started Dec 14, 2024 in Show and tell

  

  

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  Bond constrains in geometry optimization

  icamps asked Aug 29, 2024 in Q&A · Answered

  

  

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  Multiplicity: Spin vs UHF Keywords

  sbembenek18 asked May 29, 2024 in Q&A · Answered

  

  

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  How to constrains some atoms in a MD run?

  icamps asked Oct 2, 2024 in Q&A · Unanswered

  

  

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  GFN-FF with periodic boundary conditions

  manuelperezesc started Mar 19, 2023 in Ideas

  

  

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  Toml input support similar to crest v3

  nhadler started Apr 26, 2024 in General

  

  

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  problem using crest with xqc

  ripes72 started Dec 6, 2024 in General · Closed

  

  

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  How to set up SL and TP correctly in Bot for XTB Broker (python)

  Prolobster asked Oct 31, 2024 in Q&A · Closed · Unanswered

  

  

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  Fukui function based on Hirshfeld population analysis

  AlexMacor started Oct 31, 2024 in General

  

  

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  Meta-dynamics Reaction Path doesn't work

  Teo-98 asked Oct 17, 2024 in Q&A · Unanswered

  

  

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  How to plot Electrostatic Potential?

  icamps asked Dec 9, 2021 in Q&A · Unanswered

  

  

  

  

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  Spin Polarized Calculations not printing correct outputs for charge +1 and 1 unpaired electron.

  AHalabiD asked Sep 26, 2024 in Q&A · Unanswered

  

  

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  Problems with installation

  magnus-de-tiberis asked Sep 16, 2024 in Q&A · Unanswered

  

  

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  Metadynamics - what is "kpush" exactly?

  johnwkeller54 started Sep 9, 2024 in General

  

  

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  Atomization energy with XTB2

  jadlover asked May 13, 2022 in Q&A · Answered

  

  

  

  

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  MD Energy printout

  daniel01-cpu started Jul 23, 2024 in General

  

  

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  Is it possible to calculate vibrational frequencies for only one molecule in a cluster?

  lxsep asked Apr 8, 2024 in Q&A · Unanswered

  

  

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  v6.7.1

  Albkat started Jul 23, 2024 in General

  

  

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  What is the pressure for thermochemistry results?

  dkgiesen asked May 15, 2024 in Q&A · Unanswered

  

  

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  MD: How to keep a methanol solute centered in a 40-water cluster?

  johnwkeller54 started May 13, 2024 in General

  

  

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  GFN2-xTB geometry optimization of complexes with Z>86, specifically closed-shell Rn-like ions Fr(I),Ra(II),Ac(III),Th(IV)

  skattejag asked May 24, 2024 in Q&A · Unanswered

  

  

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