Are natural orbitals useful for generating an efficient expansion of the wave function?

K.J.H. Giesbertz

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Abstract

We investigate whether the natural orbitals (NOs) minimize â̂¥Ψ-Φâ̂¥

Original language	English
Pages (from-to)	220-226
Journal	Chemical Physics Letters
Volume	591
DOIs	https://doi.org/10.1016/j.cplett.2013.11.038
Publication status	Published - 2014

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10.1016/j.cplett.2013.11.038

Giesbertz2014Final published version, 890 KB

Cite this

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title = "Are natural orbitals useful for generating an efficient expansion of the wave function?",

abstract = "We investigate whether the natural orbitals (NOs) minimize {\^a}̂¥Ψ-Φ{\^a}̂¥",

author = "K.J.H. Giesbertz",

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journal = "Chemical Physics Letters",

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AB - We investigate whether the natural orbitals (NOs) minimize â̂¥Ψ-Φâ̂¥

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DO - 10.1016/j.cplett.2013.11.038

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EP - 226

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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