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

Ludwik Adamowicz, Rodney J. Bartlett, Andrzej J. Sadlej

Research output: Contribution to journalArticle

58 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)5749-5758
Number of pages10
JournalThe Journal of Chemical Physics
Volume88
Issue number9
StatePublished - 1988

Fingerprint

Dipole moment
Electric properties
orbitals
Interfacial energy
Byproducts
dipole moments
Electric fields
surface energy
electric fields

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

In: The Journal of Chemical Physics, Vol. 88, No. 9, 1988, p. 5749-5758.

Research output: Contribution to journalArticle

@article{cf0133642e364b509a9b86a6a15adaae,
title = "Optimized virtual orbital space for high-level correlated calculations. II. Electric properties",
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.",
author = "Ludwik Adamowicz and Bartlett, {Rodney J.} and Sadlej, {Andrzej J.}",
year = "1988",
language = "English (US)",
volume = "88",
pages = "5749--5758",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "9",

}

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 -