TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: KrisR on April 18, 2023, 12:49:16 PM

Title: why breaking of bond in viewer requires new MOs
Post by: KrisR on April 18, 2023, 12:49:16 PM

Playing around... New term is on us.

I wanted to scan a ring opening and apparently one can't scan in closed rings. So I broke a single bond and I found out that if I break the bond in GUI I need to recompute MOs. Why?
Bond is just a line in graphic viewer. I didn't added atoms or electrons? Is there any rationale behind it or it's a bug?

Whole dialog-message:
The number of atoms changed.
Start "Generate MOs" again.

Title: Re: why breaking of bond in viewer requires new MOs
Post by: uwe on April 18, 2023, 11:53:51 PM

Molecular orbitals only need to be redone in case of changed number of atoms, basis set or symmetry.
Well, if the coordinates of the atoms change too much, it is also a good idea to redo the initial guess.

But I agree that for changes of the bonds (which are just a method to help building and visualizing) no changes of the orbitals are required. And TmoleX could be a bit more relaxed here...