4 Pull requests merged by 3 people

• Exclude to-self bond in 3B-bond correction list b3list

  #1289 merged Jun 11, 2025

• ORCA executable check vs gnome screen reader using SCF keyword in binary

  #1309 merged Jun 11, 2025

• Update deriv_atm_triple subroutine

  #1298 merged Jun 8, 2025

• Avoid some heavy instructions in xtb/hamiltonian

  #1299 merged Jun 8, 2025

2 Issues closed by 2 people

• Error while compiling xTB from source

  #1307 closed Jun 11, 2025

• Error on optimization using ORCA gradients (ORCA 6+)

  #1308 closed Jun 11, 2025

1 Issue opened by 1 person

• segfault

  #1310 opened Jun 11, 2025

5 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• Fix copying of TMolecule

  #1292 commented on Jun 8, 2025 • 1 new comment

• `bench.xyz/1707_0569xWATER.xyz` can not be optimized with GFN-FF

  #1286 commented on Jun 8, 2025 • 0 new comments

• GFN-FF: Wrong number of hydrogen bonds and therefore errors in energies

  #1262 commented on Jun 8, 2025 • 0 new comments

• GFN-FF: NaN bonded atm energy

  #1261 commented on Jun 8, 2025 • 0 new comments

• xTB properties - polarizability tensor

  #1259 commented on Jun 8, 2025 • 0 new comments