Atoms and Basis Sets

After header section, our HTML resume will output a xyz coordinates table with current molecule atoms.

Initially its readed from coord file

Then we will read all instances from module <module cmlx:templateRef="atomcoord"> and use last instance as final geometry

For every atom, we will output it's serial number, atom type, coordinates in angstroms, and basis used.

In geometry optimizations calculations, next to geometry section header there will appear the word (optimized), pointing that this geometry is the last one from all optimization steps and has converged.

If the geometry optimization did not converge, there will appear the phrase (calculation did not converge).

If there are multiple geometries we'll capture it's last appearance.

Example 60. Atomic coordinates - HTML example/s