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cefine in version 2.24

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@marcelmbn marcelmbn released this 12 Apr 11:36
· 21 commits to master since this release
  • Added support for ωB97X-3c ("-func wb97x-3c") with default set-up of basis set, ECP's and seminumerical exchange
  • Added options for $senex gridsize and explicit turn-off of seminumerical exchange ("-senex", "-nosenex", "-senexgrid")
  • Removed specialized geometry optimization thresholds
  • Added an "-hcore" option, which allows the corresponding guess option