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Releases: grimme-lab/qvSZP

v2.3.0

24 Nov 13:10
@marcelmbn marcelmbn
v2.3.0
5d14b03
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marcelmbn Marcel Mueller
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v2.3.0 Latest
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What's Changed

Full Changelog: v2.2...v2.3.0

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marcelmbn
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Updated CEH method and refactored implementation in tblite

12 Feb 21:51
@marcelmbn marcelmbn
v2.2
2dfebdc
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Updated CEH method and refactored implementation in tblite Pre-release
Pre-release
  • reoptimized basis set with updated CEH method
  • resolved single basis set optimization errors
  • changed technical entry point after refactoring of CEH in tblite
Assets 2
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v2.1 - Final CEH implementation in tblite

09 Oct 08:28
@marcelmbn marcelmbn
v2.1
73e793c
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marcelmbn Marcel Mueller
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v2.1 - Final CEH implementation in tblite
  • final implementation of the CEH model in the main branch of tblite (https://github.com/tblite/tblite) is used
  • minor corrections in the output
  • more options for the ORCA input (see qvSZP --help)
  • Not published yet: q-vSZPs can be used via --qvSZPs
Assets 3
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v2.0 - CEH support

05 Sep 17:54
@marcelmbn marcelmbn
v2.0
967117a
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v2.0 - CEH support
  • included support for CEH model in tblite
  • finalized output, help call, and ORCA writing routine
Assets 3
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