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  v6.7.1

  Albkat started Jul 23, 2024 in General

  

  

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  MD Energy printout

  daniel01-cpu 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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  How to dock a nanotube with small molecule?

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

  

  

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  Multiplicity: Spin vs UHF Keywords

  sbembenek18 asked May 29, 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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  Keeping unit cell constant during gfnff geometry

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

  

  

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  Calculating binding (free) energy

  icamps asked May 16, 2023 in Q&A · Unanswered

  

  

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  CPCM-X and hess?

  metma99 asked May 15, 2024 in Q&A · Unanswered

  

  

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  Toml input support similar to crest v3

  nhadler started Apr 26, 2024 in General

  

  

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  UV-Visible spectrum with xTB

  may01dz started Apr 25, 2024 in Ideas

  

  

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  Polarizability

  sbembenek18 asked Feb 27, 2024 in Q&A · Unanswered

  

  

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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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  GP3-xTB code complexity

  tobigithub started Mar 22, 2024 in General

  

  

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  xtb compialtion failure ...

  husakm asked Mar 20, 2024 in Q&A · Unanswered

  

  

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  xtb crashes on Windows immediately

  husakm asked Mar 20, 2024 in Q&A · Unanswered

  

  

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  Specifying bonds

  NanoscaleSimulations asked Mar 12, 2024 in Q&A · Unanswered

  

  

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  Periodic boundary conditions in xtb

  Ameneh3526 started Mar 11, 2024 in General · Closed

  

  

  

  

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  xtb killed with larger molecules

  Erikna00 asked Apr 28, 2023 in Q&A · Unanswered

  

  

  

  

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  Some questions about scan set up

  matthewfaro13 started Mar 1, 2024 in General

  

  

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  MTD simulations of a protein using GFN-FF

  moabe84 asked Jan 24, 2024 in Q&A · Unanswered

  

  

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  CDS energy in CPCM-X

  choutkaj started Feb 15, 2024 in General

  

  

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  Unable to perform DIPRO calculation

  Quark195 asked Jan 7, 2024 in Q&A · Unanswered

  

  

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  *** Error in `xtb': corrupted double-linked list: 0x0000000007f86730 ***

  luissimon asked Jan 15, 2024 in Q&A · Closed · Unanswered

  

  

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