Lori A. Burns

Post your `conda list` please. In particular, I'm looking for ecpint, as I think xml is a dependency there.

> Thanks a lot for the contribution! Does QCManyBody automate the calls to Psi4, NWChem, Cfour to perform the single-point calculations needed for BSSE and MBE? That sounds very useful....

If you rebase, that'll (1) address the conflict above and (2) fix the docs and 3rd Azure lane issue that was fixed in an earlier merge. After that, it's rtg

drat, let me look ``` 2025-12-06T22:44:02.0057485Z reading sources... [100%] tutorial 2025-12-06T22:44:02.0057562Z reading sources... [100%] variables 2025-12-06T22:44:02.0057568Z 2025-12-06T22:44:02.0058050Z /home/runner/work/psi4/psi4/code/objdir/doc/sphinxman/source/relativistic.rst:34: CRITICAL: Missing matching underline for section title overline. 2025-12-06T22:44:02.0058060Z 2025-12-06T22:44:02.0058134Z ================================ 2025-12-06T22:44:02.0058209Z...

Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131

Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131

Have you tried `nocom` `noreorient` `symmetry c1` if you're building the molecule from string https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/tests/test_ghost.py#L20-L21 . Or `fix_com=True`, `fix_orientation=True`, `symmetry=c1` https://github.com/MolSSI/QCElemental/blob/master/qcelemental/models/molecule.py#L263-L286 if building molecule from schema? I think that should...

Did the alternate way of getting gradients back in input orientation end up working for you?

closed by #470

Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131