Hello
Does the difference in the origin of coordinates have any effect on quantum processes?
For example, I prepared the input where I considered the origin of coordinates as the point (0,0,0). You draw the exact same molecule, but you consider the origin of coordinates as the point (10,10,10). Will there be any change in the optimization process?
I would be happy to have your valuable comments in this regard.
Regards, Maryam
#DFT
#Gaussian
#opt
You have touched upon an important aspect of quantum mechanics. The system, of course, takes into account one of the key principles of mechanics — the principle of conservation of energy — to accurately assess the energy and force balance of a closed dynamic system. For example, in the case of an atom, this includes an analysis of the interactions between electrons and the nucleus, as well as taking into account the quantum states that determine the distribution of energy within the system. This approach allows not only to describe the behavior of the system, but also to predict its reactions to external influences. Your approach is logical and justified. An alternative approach can create confusion.
If you optimize a molecular geometry in a (non-relativistic) quantum chemical calculation, the coordinate system does not change the correct solution.
However, the choice of the coordinate system affects the efficiency of the computation. For that reason, instead of cartesian coordinates, other systems like internal redundant coordinates may be recommendable in order to decrease the computation time.
Bakhodir Khonnazarovich Tursunbaev
Thank you for your kindness and responsiveness.
Jürgen Weippert
Thank you for your kindness and responsiveness.
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