To run an SCF calculation until the stability analysis succeeds, we currently need to configure an entire workflow. Since this workflow follows a standard protocol and is valuable for many applications, it would make sense to provide it as a built-in algorithm. Doing so would significantly enhance the user-friendliness.
A challenging test case for the algorithm is N₂ at an interatomic distance of 4.2 Bohr. The expected total energy is −108.7750566671 Hartree.
To run an SCF calculation until the stability analysis succeeds, we currently need to configure an entire workflow. Since this workflow follows a standard protocol and is valuable for many applications, it would make sense to provide it as a built-in algorithm. Doing so would significantly enhance the user-friendliness.
A challenging test case for the algorithm is N₂ at an interatomic distance of 4.2 Bohr. The expected total energy is −108.7750566671 Hartree.