Could Not Converge Geometry Optimization

<p>In the code, I am finding convergence with&nbsp;<code>mp2</code>&nbsp;that includes the electron correlation. This might be difficult to converge if there is a lot of interactions and dispersion effects where you might have to fall back to a lower level of theory&nbsp;<code>hartree-fock</code>&nbsp;. The same argument can be made for the basis set. I rope the two in a&nbsp;<code>try</code>&nbsp;and&nbsp;<code>except</code>&nbsp;block as a fallback for the convergence.</p> <pre> try: psi4.optimize( &#39;mp2/aug-cc-pvdz&#39;, molecule=universe ) except: psi4.optimize( &#39;hf/6-31g*&#39;, molecule=universe )</pre> <p>Try not to use&nbsp;<code>STO</code>&nbsp;because it&rsquo;s known as a not as accurate as you may think in terms of finding the true minimum since it&rsquo;s orbital sets are low.</p> <p><a href="https://sharifsuliman.medium.com/could-not-converge-geometry-optimization-a56eefec311f"><strong>Click Here</strong></a></p>