Computing Without Understanding in 2025

                              Understanding or non-understanding of chemical bonds?

Scientific Prospect for 2025.

My high school chemistry teacher Ido Leden (later prof at University of Lund) told us that chemical bonds are either covalent (sharing electrons), or ionic (non-sharing), or a mixture of both, which made some sense but lacked both physics and precise numbers. 

Today the numbers are more precise as the output of computational quantum chemistry, but understanding of the physics remains vague as shown in this post and this article and the many diverging aspects in books on quantum chemistry (DFT, QATIM, MO, VSEPR, Hartree-Fock...).

Recall the credo of the famous computational mathematician Richard Hamming:

• The purpose of computing is not numbers but understanding.       (1)

Compare with that of the famous quantum physicist Paul Dirac (or Richard Feynman):

• Shut up and calculate.                                                        (2)

Computational quantum chemistry is an off-spring of quantum physics following (2) with lots of numbers but little understanding and so far from (1).

But science is all about understanding, and so a modern chemist will have to make sense of quantum physics in one way or the other to be a scientist. This is also necessary to guide computations using the basic model of quantum physics in the form of the Schrödinger equation, because in basic form it is uncomputable due to its many spatial dimensions. 

A computational chemist thus has to reduce Schrödinger's equation to computational form, and that requires some form of understanding. This means that (2) leads nowhere: To calculate requires understanding. 

The prospects for advancement during 2025 do not seem to be good. The trend is that AI can take over, with the caveat that AI understanding is hidden to human understanding.  

But there is hope: Real Quantum Chemistry is based on a new form of the Schrödinger equation as RealQM, which

• is understandable as classical continuum physics
• is parameter free
• is directly computable without additional modeling
• agrees with observation. 

Maybe 2025 will be the year when chemists open their minds to RealQM, one may be enough to open a door.