# Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.
> 密度汎関数理論における長距離補正法によるポリジアセチレンおよびポリブタトリエンオリゴマーの電気双極子（超）分極率計算


## Abstract

Using the long-range correction (LC) scheme combined with the BLYP exchange-correlation functional within density functional theory, (hyper)polarizabilities were computed for polydiacetylene and polybutatriene oligomers. Benchmarking against coupled-cluster calculations at the CCSD(T) level revealed that the well-known overestimation produced by conventional functionals is reduced but not fully corrected by the LC approach. Furthermore, no definitive advantage of LC-BLYP over Hartree-Fock results was identified. These findings align with prior work on polyacetylene and molecular hydrogen oligomers, providing a comprehensive characterization of LC-BLYP performance for quasi-linear conjugated systems.

## Bibliographic

- **Authors**: Kirtman B, Bonness S, Ramirez-Solis A, Champagne B, Matsumoto H, Sekino H
- **Journal**: J Chem Phys
- **Year**: 2008 (2008-03-21)
- **PMID**: [18361555](https://pubmed.ncbi.nlm.nih.gov/18361555/)
- **DOI**: [10.1063/1.2885051](https://doi.org/10.1063/1.2885051)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 18361555. https://h2-papers.org/en/papers/18361555
> **Source**: PubMed PMID [18361555](https://pubmed.ncbi.nlm.nih.gov/18361555/)