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Releases: grimme-lab/wB97X-3c

v2.0.2 - New Printout and Removal of Deprecated Options

25 Oct 13:55
23db41d
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v2.0.1 - Refactoring Fortran Input Script ωB97X-3c

08 Jan 21:23
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  • removed printout errors
  • optimized flag handling
  • default ECP location set to $HOME/.ecp_vDZP instead of $HOME/.ecp
  • statically linked

v2.0 - Redesigned Fortran Input Script

08 Jan 20:48
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Complete redesign of the code including the use of FPM with the following dependencies

  • mctc-lib
  • stdlib.

New functionalities include the possibility of various molecular structure formats, modifiable file locations for basis set and ECP files, and more reliable error printout.

v1.0 - final ωB97X-3c

24 Nov 10:28
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Initial production-ready version of ωB97X-3c.

See "-help" for possible options.

v0.9-beta

16 Mar 17:32
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v0.9-beta Pre-release
Pre-release

Early version without nice input options, help page and printouts, but works reliably.