Optimized virtual orbital space for high-level correlated calculations. II. Electric properties

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Abstract
The optimized virtual orbital space (OVOS) technique recently proposed for high‐level correlated calculations of energy surfaces, is shown to be nearly as efficient for electric field properties. In particular, the polarizability of F−, and the dipole moment and polarizability of FH as a function of internuclear separation are studied. A reduction of the virtual space to about one‐half has a negligible effect on the dipole moment and polarizabilities for FH and F− examples. A further reduction to one‐quarter is reliable when augmented with the exact second‐order result, obtained as a by‐product of the OVOS generation. This enables the extension of high‐level correlated methods to systems at least 2–4 times larger than those that could be accurately studied using the full space of virtual orbitals.