CCL: "Hyperchem-style" tools for teaching quantum chemistry for students

[Grigoriy Zhurko <reg_zhurko-$-chemcraftprog.com>]

 Sent to CCL by: Grigoriy Zhurko [reg_zhurko,chemcraftprog.com]
 Hello all,
 I have implemented in my program Chemcraft integration with xtb program for
 performing some QC computations. Chemcraft can now prepare an input file for
 xtb, then run xtb, then read the xtb output file. Dr. Grimme wrote me that he
 allowed me to add xtb to Chemcraft archive. You can download the newest version
 of Chemcraft here:
 https://chemcraftprog.com/newversions.html
 Now I have a question: which features would you suggest for making Chemcraft a
 tool for teaching the quantum chemistry for students (a competitor of the
 Hyperchem program). In particular, I have ideas of the following features:
  - Click a button and Chemcraft will compute Mulliken charges on atoms, and show
 them as captions on atoms (already implemented);
  - Click some buttons and Chemcraft will draw a molecular orbital (already
 implemented);
  - Select 2 atoms and Chemcraft will compute the energy of the bond between
 them. If no atoms are selected, Chemcraft will compute the energies of all bonds
 in molecule (not involved in cycles) and show them as captions on bonds (not yet
 implemented).
 - Select 2 or 3 or 4 atoms, and Chemcraft will perform a relaxed PES SCAN for
 this geometrical parameter (distance or angle or dihedral), and show it in the
 form of graph (not yet implemented).
 What else would you suggest?
 Grigoriy Zhurko.