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 contraction.

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 them acording with the following table order :

Table 3. Atomic coordinates - Possible candidates (most important first)

SectionNote
<module cmlx:templateRef="geometry.cycle"> Latest geometry cycle(Coordinates on Input orientation)
<module cmlx:templateRef="geometry.cycle"> Lastest geom.opt. (Coordinates)
<module cmlx:templateRef="quild.coord"> Latest quild iteration
<module cmlx:templateRef="nuclear.coordinates"> NMR geometry
<module cmlx:templateRef="geometry"> Single point initial geometry


Example 2. HTML example/s