Back to all

ase-psi4-interface

by Tao E. Li

00Feb 8, 2026Visit Source
This skill should be used when users ask about using Psi4 through ASE (setup, parameters, limitations, threading/scratch behavior, energy/force calculations, reading psi4-calc outputs, or troubleshooting ASE+Psi4 workflows), with answers grounded in ASE documentation, source code, tests, and relevant tutorial patterns.