FIG. 3.

Input file illustrating a CBS and many-body gradient run through the distributed driver in the continuous mode [white-background lines; Fig. 2(c.ii)], distributed mode with FractalSnowflake [Fig. 2(c.iii); additional blue-background lines], and distributed mode with the full storage and queuing power of QCFRACTAL [Fig. 2(c.iv); additional red-background lines]. The lower example is “free” when using QCFRACTAL since the components required for BSSE corrections have already been computed during the upper VMFC. While this example exposes the returned QCSCHEMA AtomicResult, the traditional syntax of grad = psi4.gradient(“HF/cc-pV[DT]Z,” bsse_type=“vmfc”) runs in the mode as in Fig. 2(c.ii) and is identical to the upper example.