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.
Original language | English (US) |
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Pages (from-to) | 5749-5758 |
Number of pages | 10 |
Journal | The Journal of chemical physics |
Volume | 88 |
Issue number | 9 |
DOIs | |
State | Published - 1988 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry