# Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation.
> 静的相関の密度汎関数的取り扱いのための多配置最適有効ポテンシャル法


## Abstract

A density-functional framework for handling static correlation was developed through the derivation of a multiconfiguration optimized effective potential (MCOEP) method. Unlike conventional multiconfiguration self-consistent field (MCSCF) approaches and earlier hybrid MCSCF-DFT schemes, the MCOEP method produces physically well-defined orbital and eigenvalue spectra. The method accommodates both ground and excited electronic states. Implementation was carried out using the localized Hartree-Fock approximation, yielding a multiconfiguration localized Hartree-Fock formalism. Benchmark applications to hydrogen molecule dissociation, ethene isomerization, and cyclobutadiene isomerization demonstrated the method's capacity to handle systems exhibiting pronounced static correlation effects.

## Bibliographic

- **Authors**: Weimer M, Della Sala F, Görling A
- **Journal**: J Chem Phys
- **Year**: 2008 (2008-04-14)
- **PMID**: [18412425](https://pubmed.ncbi.nlm.nih.gov/18412425/)
- **DOI**: [10.1063/1.2868755](https://doi.org/10.1063/1.2868755)
- **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 18412425. https://h2-papers.org/en/papers/18412425
> **Source**: PubMed PMID [18412425](https://pubmed.ncbi.nlm.nih.gov/18412425/)