Could Not Converge Geometry Optimization
<p>In the code, I am finding convergence with <code>mp2</code> 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 <code>hartree-fock</code> . The same argument can be made for the basis set. I rope the two in a <code>try</code> and <code>except</code> block as a fallback for the convergence.</p>
<pre>
try:
psi4.optimize(
'mp2/aug-cc-pvdz',
molecule=universe
)
except:
psi4.optimize(
'hf/6-31g*',
molecule=universe
)</pre>
<p>Try not to use <code>STO</code> because it’s known as a not as accurate as you may think in terms of finding the true minimum since it’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>