duartegroup/autodE: 1.0.2
Young, Tom, dpregeljc · Zenodo (CERN European Organization for Nuclear Research) · 2021
Adds default ECPs to Gaussian and NWChem calculations Adds atomic number and atomic symbol attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons Improves NWChem output monitoring Improves keyword setting for WF and DFT methods Modifies default ORCA auxiliary basis sets