Discussions

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  Is periodic GFN2-xTB production ready in DFTB+

  RKS-labs asked Oct 10, 2025 in Q&A · Unanswered

  

  

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  What's the purpose of unused qi in shift_operator

  tornikeo asked Apr 6, 2025 in Q&A · Unanswered

  

  

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  list%nnl for H is 0, in LiH hamiltonian testcase

  tornikeo asked Apr 3, 2025 in Q&A · Answered

  

  

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  Molecular orbitals plot

  gfl72 started Sep 6, 2024 in General

  

  

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  next release?

  goxeq started Apr 26, 2024 in General · Closed

  

  

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  Spin Polarized Optimization + Frequencies

  AHalabiD asked Sep 27, 2024 in Q&A · Unanswered

  

  

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  How to modify default parameters

  Viba97 asked May 13, 2024 in Q&A · Unanswered

  

  

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  Custom parameter TOML in ASE integration

  ericmates asked Sep 15, 2022 in Q&A · Unanswered

  

  

  

  

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  Problem compiling stuck at lapack

  MarcMignolet asked Jan 2, 2024 in Q&A · Unanswered

  

  

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  Are there plans to integrate GFN-FF into calculators

  ShangChien started Dec 12, 2023 in General

  

  

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  How to use spGFNn-xTB in DFTB+?

  RKS-labs asked Dec 12, 2023 in Q&A · Answered

  

  

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  🆘 How to set the number of cores used by a calculator in python(ase)?

  ShangChien asked Nov 29, 2023 in Q&A · Unanswered

  

  

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  Adding containers to the SCF that depend on overlap when building the potential.

  pitsteinbach started Oct 25, 2023 in General

  

  

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  Python API Result objects from CLI, or parameterization in Python API

  Oliver-Feighan asked Jan 23, 2023 in Q&A · Unanswered

  

  

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  💡

  Basis function labels

  kvkarandashev started May 22, 2022 in Ideas

  

  

  

  

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  Accuracy flag for convergence criterion with SCC iterations

  gavinwinter asked Jun 17, 2022 in Q&A · Unanswered

  

  

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  Is GFN1-xTB supercell energy expected to be consistent with unitcell energy?

  leifjacobson started Jan 10, 2022 in General

  

  

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  User-defined potentials

  aslozada started Aug 14, 2021 in Ideas

  

  

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