SCF Convergence issue

[bgobbi]

This definitely seems to be a problem with our compilation of psi4. I downloaded the binary psi4 1,1 build and tried that. It runs fine.

Would you have any advice where to start looking for the issue?

We need a custom compilation because of:

Optimization with additional harmonic constraints

Hi Everybody, I would like to run a geometry optimization with additional harmonic (quadratic) constraints. The goal is to optimize the most strained part of an input conformation only. Aiming see which part of the molecule relaxes most and in which direction. Other QM packages have the same feature (Gaussian, Gamess). Internally the geometry optimization adds a quadratic potential to the deviation from the input geometry. eg. - if atom1 is in its original x,y,z coordinate it gets a penalty…

Thanks again!
Alberto