Discussions

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  Libra with TC-NBRA, MASH, FSSH2, revDISH, revised TSH and Ehrenfest, phase-corrected exact calculations

  alexvakimov started Nov 26, 2023 in General

  

  

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  Significant refactoring of the code, Local diabatization and more

  alexvakimov started Apr 19, 2023 in General

  

  

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  Step-3 and step-4 (NBRA workflow with cp2k-xTB)

  Anjali-6-Ganai asked Nov 7, 2022 in Q&A · Answered

  

  

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  Step3/Step4 NBRA Workflow with CP2K/xTB

  r2stanton asked Sep 27, 2022 in Q&A · Answered

  

  

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  Known issues and bug solves

  alexvakimov started Jul 29, 2022 in General

  

  

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  Libra in Fedora 35

  vitalyrassolov asked Jun 26, 2022 in Q&A · Answered

  

  

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  Libra with the xTB/NA-MD workflow

  alexvakimov started Mar 25, 2022 in General

  

  

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  Example 13 PySCF/Verlet Alg

  HenryMakowitz asked Dec 31, 2021 in Q&A · Closed · Answered

  

  

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  Libra with the ANN; new xTB/CP2k workflows; generalized and simplified workflows; libint2 and pickling support;

  alexvakimov started Nov 17, 2021 in General

  

  

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  Welcome to Libra Discussions!

  alexvakimov started May 3, 2021 in General

  

  

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