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. Author manuscript; available in PMC: 2020 May 14.
Published in final edited form as: J Chem Theory Comput. 2019 Apr 2;15(5):3056–3065. doi: 10.1021/acs.jctc.9b00028

Table 1:

Convergence criteria for the QM steps (micro iterations). RMS and MAX force tolerances are given in Hartree/Bohr while the deviation of the atomic positions are in Å.

Tolerance Atomic Positions RMS Force MAX Force
Tight 0.001 0.0025 0.015
Moderate 0.001 0.0250 0.015
Loose 0.001 0.0250 0.150