Hi there everyone. I am just messing around with constraints and decided to look into constraining all atoms in my DFT computation as to see if I can get an energy value at exactly that specific distance and angles for the molecules.
Unfortunately, when analyzing the output .xyz file, I see the atoms did in fact move. I'm just wondering if this is because DFT computations don't allow for such a thing, if I did something wrong or if something else is at play. I have included my .xyz, .out and .inp files.
Thanks in advance,
Lenard