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gcp version 2.1.2

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@awvwgk awvwgk released this 04 Dec 21:19
· 13 commits to main since this release
v2.1.2
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First GH release of the geometrical counter poise correction, for former releases see: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp

  • fix SRB contribution for HF-3c under periodic boundary condtions 🪲
  • fix error in determination of real space cutoff for non-orthogonal cells 🪲
  • new front-end for reading geometries, binary called mctc-gcp from now to avoid mix-up with the former version
  • add B97-3c SRB-only contribution
  • add parameters for r²SCAN-3c / mTZVPP basis set
Assets 4
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