5.1. eminusΒΆ
eminus - Pythonic electronic structure theory.
Reference: https://arxiv.org/abs/2410.19438
Minimal usage example to do a DFT calculation for helium:
from eminus import Atoms, SCF
atoms = Atoms("He", (0, 0, 0))
SCF(atoms).run()
Functions
Fast demo calculation for helium. |