RealQM for Molecules

RealQM (see also earlier posts) offers ab initio computation/simulation of atoms and molecules in ground state, dissociation, ionisation, excitation and emission. This is made possible because RealQM is a classical continuum mechanics model in 3 space dimensions + time. An simple example of molecules of the form X=X with a double bond between atoms X with X = C, N, O, F...can be inspected by running the corresponding p5js code with typical output (coarse grid, also compare with X=H):

We compare with multidimensional Standard QM which for molecules boils down to a tricky play with s, p, d orbitals, and even more tricky the choice of spin up or down for each electron, to ad hoc find some agreement with observations. This technique was formed in the 1940s by Born-Oppenheimer, Hartree-Fock, Slater followed by Density Functional Theory in the 1970s without reaching ab initio simulation. 

Here is computation of dissociation energy for H20 (with p5js-code): 

O atom in the middle modeled with 2 + 4 + 2 shell electron distribution flanked by two H atoms with accumulation of electron density between O and H acting like a glue. The total energy of both molecule H2O and constituents 2H + 0 is around -77 Hartree and the dissociation energy of about 0.3 Hartree thus represents a small energy difference arising from the interaction of the 2 outer shell electrons of O with the  2 H electrons.  

Here is H2+ Ion (one electron) as a stable molecule with binding energy 0.1 Hartree (code);