From owner-chemistry@ccl.net Thu Apr 25 03:35:01 2024 From: "zborowsk zborowsk|a|chemia.uj.edu.pl" To: CCL Subject: CCL: Strange geometry optimization with breaking of H-bonds Message-Id: <-55131-240424153249-31838-2Dd60tiueh6OGtTv/TBOtA/a\server.ccl.net> X-Original-From: zborowsk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 24 Apr 2024 19:32:29 +0000 MIME-Version: 1.0 Sent to CCL by: zborowsk [zborowsk~~chemia.uj.edu.pl] >> My intuition tells me that this is a correct calculation. Well, intuition is important. However, you can try to support intuition just by, for example, comparing the energies of calculated structures.