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@JayTheDog JayTheDog released this 03 Aug 18:59
· 38 commits to main since this release
v.5.1.0
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Learn about vigilant mode.

Major release, including the implementation of the tight binding library tblite as substitution for the current GFNn-xTB implementations. The library enables GFN1- and GFN2 calculations utilizing the newest xTB versions (6.4. and newer), thus significantly decreasing the wall timings when using xTB as QC program in QCxMS. Enables updates to the newest xTB versions.
Information printed in the xtb.last file is reduced. Overall redesigning of the code and increase readability of the program's output.

General:

  • tblite implementation -> significant computational speed-up of GFNn-xTB calculations; newest xTB version available (see: tblite)
  • overall re-design of the code; preparing for source code release
  • increased precision of calculated values, including atomic masses
  • Updated program output; reducing unnecessary output by included verbose flag (-v)
  • IP-Program now correspond to chosen QC-Program
  • Fixed issues with wrong Hamiltonians for SQM methods (other than xTB)
  • Fixed issue with getres script (issue #5 ) and PlotMS script (see PlotMS repository )
  • Fixed issue with timings (issue #6 )

CID:

  • Fixed issues with MNDO (issue #4 ) and MSINDO, now both usable with CID 🐞
  • Fixed issue with ESI scaling 🪲
  • Fixed issue with molecular radii leading to too large number of collisions 🐞
  • Reduced mean-free-path default value from 10 ps to 8 ps
  • Increased E(LAB) default value from 25 eV to 40 eV
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