### 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) |
---|---|

Pages (from-to) | 5749-5758 |

Number of pages | 10 |

Journal | The Journal of Chemical Physics |

Volume | 88 |

Issue number | 9 |

State | Published - 1988 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*88*(9), 5749-5758.

**Optimized virtual orbital space for high-level correlated calculations. II. Electric properties.** / Adamowicz, Ludwik; Bartlett, Rodney J.; Sadlej, Andrzej J.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 88, no. 9, pp. 5749-5758.

}

TY - JOUR

T1 - Optimized virtual orbital space for high-level correlated calculations. II. Electric properties

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

AU - Sadlej, Andrzej J.

PY - 1988

Y1 - 1988

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001573529&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001573529&partnerID=8YFLogxK

M3 - Article

VL - 88

SP - 5749

EP - 5758

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -