Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory

D. Rohr; O.V. Gritsenko; E.J. Baerends

doi:10.1016/j.cplett.2006.10.021

Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory

D. Rohr, O.V. Gritsenko, E.J. Baerends

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

It is well known, that second-order perturbation theory (PT2) breaks down when the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied MO (LUMO) becomes too low. It is demonstrated that when the local Kohn-Sham (KS) potential v

Original language	English
Pages (from-to)	336-342
Journal	Chemical Physics Letters
Volume	432
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.10.021
Publication status	Published - 2006

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10.1016/j.cplett.2006.10.021

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title = "Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory",

abstract = "It is well known, that second-order perturbation theory (PT2) breaks down when the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied MO (LUMO) becomes too low. It is demonstrated that when the local Kohn-Sham (KS) potential v",

author = "D. Rohr and O.V. Gritsenko and E.J. Baerends",

year = "2006",

doi = "10.1016/j.cplett.2006.10.021",

language = "English",

volume = "432",

pages = "336--342",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

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T1 - Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory

AU - Rohr, D.

AU - Gritsenko, O.V.

AU - Baerends, E.J.

PY - 2006

Y1 - 2006

N2 - It is well known, that second-order perturbation theory (PT2) breaks down when the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied MO (LUMO) becomes too low. It is demonstrated that when the local Kohn-Sham (KS) potential v

AB - It is well known, that second-order perturbation theory (PT2) breaks down when the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied MO (LUMO) becomes too low. It is demonstrated that when the local Kohn-Sham (KS) potential v

U2 - 10.1016/j.cplett.2006.10.021

DO - 10.1016/j.cplett.2006.10.021

M3 - Article

SN - 0009-2614

VL - 432

SP - 336

EP - 342

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory

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