Atoms and Basis Sets

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

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

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 25. Atomic coordinates - HTML example/s


Example 26. Atomic coordinates - (with core section) - HTML example/s


Example 27. Atomic coordinates - (fragment with ecp section) - HTML example/s