Timestamp:
Dec 26, 2025, 9:39:01 PM (4 days ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.1, stable
Children:
47ebb2
Parents:
802a9d
git-author:
Frederik Heber <frederik.heber@…> (11/24/25 11:45:10)
git-committer:
Frederik Heber <frederik.heber@…> (12/26/25 21:39:01)
Message:

Adds computed bond table.

  • The bond table is complete for all elements up to Calcium with exception of the noble gases.
  • Bromium included because it's needed for Fragmentation test cases.
  • NOTE: bondtable needs to include all elements consecutively without gaps. Hence, added a log of "-1" where no bond length is known.
  • calculated at theory level CLHF, STO-3G basis set, excluding noble gases up until element "Br".
  • adds README.me to explain how they have been created.
(No files)

Note: See TracChangeset for help on using the changeset viewer.