Fully numerical restricted Hartree–Fock calculations on open-shell hydrides: On the basis-set truncation error

Fully numerical Hartree–Fock calculations have been performed for the BeH(X2Σ+), BeH(A2Πr), CH(X2Πr), NH(X3Σ−), OH(X2 Πi), MgH(X2Σ+), and SiH(X2Πr) molecules. Total and orbital energies and multipole moments are reported for these molecules at the experimental bond distances. The dependence of the basis-set truncation error on the internuclear separation has been studied.