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Releases: grimme-lab/cefine

cefine in version 2.24

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@marcelmbn marcelmbn released this 12 Apr 11:36
  • 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

cefine in version 2.23

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@fabothch fabothch released this 12 Jan 13:22
  • Added R2SCAN-3c automatic recognition.
  • radsize can be changed from commandline
  • Made RPACOR available from ~/.cefinerc

cefine in version 2.22

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@fabothch fabothch released this 09 Jul 10:56
5a97960

Added -fpol functionality: remove all f functions from def2-TZVPD basis set.

cefine in version 2.21

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@fabothch fabothch released this 21 Jan 12:32

Added the possibility to automatically remove f functions on hydrogen and g functions on all other elements up to radon for the def2-QZVP basis set.
This is used for example like: cefine -func pw6b95 -bas def2-QZVP -gf

cefine in version 2.2

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@fabothch fabothch released this 24 Oct 14:28

command line define