Use Psi4's JSON input/output compute module about geometric HOT 5 CLOSED

BTW, I have geomeTRIC communicating with Psi4 via json in a very dev version. I'll consult with you later, just wanted to post here so I'm in the loop on this issue.

from geometric.

Hi Lori,

Thanks for letting me know. :) I look forward to seeing how this works.

• Lee-Ping

from geometric.

@leeping, just to be sure, coords are expected to be in Angstroms here for storage in self.M in Ang, while coords here are in Bohr then converted to Ang for storage in self.M and rewriting the psi input template? That seemed to fit the unit conversion pattern, but I didn't see anything explicit in forcebalance molecule, so thought I'd check.

from geometric.

You're right. Generally, the Molecule object always expects the Cartesian coordinates to be in Angstrom, whereas the Optimize() function here expects the Cartesian coordinates to be in Bohr.

from geometric.

Effectively fixed in #16.

from geometric.