From owner-chemistry@ccl.net Wed Dec 18 12:49:00 2024 From: "Grigoriy Zhurko reg_zhurko^-^chemcraftprog.com" To: CCL Subject: CCL: "Hyperchem-style" tools for teaching quantum chemistry for students Message-Id: <-55283-241218062507-5937-IXX7ndskXq28f7gGDhMwWA/a\server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 18 Dec 2024 14:24:54 +0300 MIME-Version: 1.0 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.