CCL: Strange geometry optimization with breaking of H-bonds

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

 Sent to CCL by: Grigoriy Zhurko [reg_zhurko,chemcraftprog.com]
 > I have a couple of questions:
 > 1) Why didn't you include D3 or D4 corrections in your first calculation? I
 > might be wrong, but dispersion corrections will improve geometries in most
 > cases, if not all.
   I performed the computations with three methods - B3LYP, B3LYP-D4 and
 wB97X-D4, and compared the results. As far as I know, it is not 100% proven that
 D4 correction is always good.
 > 2) Why use ORCA 5.0.3 when version 5.0.4 has been out for quite some time
 > now, and many bugs were corrected or detected?
   Unfortunately, I can't run 5.0.4 version on my Windows PC with PAL3 option,
 while the 5.0.3 version allows that.
   For the B3LYP-D4 method, I have checked many times whether the results for my
 compounds are the same with the 5.0.3 and 5.0.4 versions. I performed the first
 geometry optimization via 5.0.3 version and then completed it with 5.0.4
 version. My molecules contain only C, N, O, H, Cl, F atoms.
   Grigoriy Zhurko.