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@jvalegre jvalegre released this 13 Mar 12:57
· 298 commits to master since this release
1.4.7
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Learn about vigilant mode.
  • QCORR is compatible with directories that contain a "." symbol
  • QCORR is compatible with ORCA calcs (it doesn't detect spin contamination yet)
  • QCORR includes hessian calculations for calcs with extra imaginary frequencies by default
    (new option to control this: im_freq_input)
  • QCORR tries to fix SCF convergence issues in ORCA by adding the SlowConv keyword
  • qm_end option is added after the genecp section in QPREP
  • Fixed a bug when using the destination option in CMIN-xTB
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