  The decoherence of point defect qubits is often governed by the electron
spin-nuclear spin hyperfine interaction that can be parameterized by using ab
inito calculations in principle. So far most of the theoretical works have
focused on the hyperfine interaction of the closest nuclear spins, while the
accuracy of the predictions for distinct nuclear spins is barely discussed. We
demonstrate for the case of the NV center in diamond that the absolute relative
error of the computed hyperfine parameters can exceed 100\% in VASP for weakly
coupled nuclear spins. To overcome this issue, we implement an alternative
method and report on significantly improved hyperfine values with $O$(1\%)
relative mean error at all distances. The provided accurate hyperfine data for
the NV center enables high-precision simulation of NV quantum nodes for quantum
information processing and positioning of nuclear spins by comparing
experimental and theoretical hyperfine data.
