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v1.7.1

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@jvalegre jvalegre released this 11 Apr 17:09
3661aff
  • Fixed bug from QCORR when using gen(ECP)
  • CSEARCH uses multithreading to ensure reproducbility acorss runs
  • Added T1-S0 gap (not only S0-T1)
  • PTB is now used to calculate HOMO-LUMO gaps, charges, dipole moments, and other descriptors
  • Using xTB v6.7.1 and CREST v2.12
  • Fixed bug from MORFEUS descriptors in QDESCP
  • Improved SDF reader compatible with SDF files from GaussView
  • Refactoring of the QDESCP module and its utils (faster code execution)