Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

Susi Lehtola; Elvar O. Jonsson; Hannes Jonsson

doi:10.1021/acs.jctc.6b00622

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

Susi Lehtola, Elvar O. Jonsson, Hannes Jonsson

Kemian osasto

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Lehti	Journal of Chemical Theory and Computation
Vuosikerta	12
Numero	9
Sivut	4296-4302
Sivumäärä	7
ISSN	1549-9618
DOI - pysyväislinkit	https://doi.org/10.1021/acs.jctc.6b00622
Tila	Julkaistu - syysk. 2016
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Pääsy asiakirjaan

10.1021/acs.jctc.6b00622

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Siteeraa tätä

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title = "Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory",

keywords = "Generalized gradient approximation, Correlated molecular calculations, Gaussian-basis sets, Interaction error, Electron-affinities, Exchange-energy, Atoms, Hydrogen, Accurate, Thermochemistry",

author = "Susi Lehtola and Jonsson, {Elvar O.} and Hannes Jonsson",

year = "2016",

month = sep,

doi = "10.1021/acs.jctc.6b00622",

language = "English",

volume = "12",

pages = "4296--4302",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "9",

}

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory. / Lehtola, Susi; Jonsson, Elvar O.; Jonsson, Hannes.
julkaisussa: Journal of Chemical Theory and Computation, Vuosikerta 12, Nro 9, 09.2016, s. 4296-4302.

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

TY - JOUR

T1 - Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

AU - Lehtola, Susi

AU - Jonsson, Elvar O.

AU - Jonsson, Hannes

PY - 2016/9

Y1 - 2016/9

KW - Generalized gradient approximation

KW - Correlated molecular calculations

KW - Gaussian-basis sets

KW - Interaction error

KW - Electron-affinities

KW - Exchange-energy

KW - Atoms

KW - Hydrogen

KW - Accurate

KW - Thermochemistry

UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=uh_pure&SrcAuth=WosAPI&KeyUT=WOS:000383315700012&DestLinkType=FullRecord&DestApp=WOS

U2 - 10.1021/acs.jctc.6b00622

DO - 10.1021/acs.jctc.6b00622

M3 - Article

C2 - 27467900

SN - 1549-9618

VL - 12

SP - 4296

EP - 4302

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 9

ER -