Assessment of local response dispersion method for open-shell systems

Yasuhiro Ikabata; Hiromi Nakai

doi:10.1016/j.cplett.2012.11.088

Assessment of local response dispersion method for open-shell systems

Yasuhiro Ikabata, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.

Original language	English
Pages (from-to)	386-392
Number of pages	7
Journal	Chemical Physics Letters
Volume	556
DOIs	https://doi.org/10.1016/j.cplett.2012.11.088
Publication status	Published - 2013 Jan 29

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2012.11.088

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title = "Assessment of local response dispersion method for open-shell systems",

abstract = "The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.",

author = "Yasuhiro Ikabata and Hiromi Nakai",

note = "Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research {\textquoteleft}KAKENHI 22655008{\textquoteright} from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and by a project research grant for {\textquoteleft}Practical in silico chemistry for material design{\textquoteright} from the Research Institute for Science and Engineering (RISE), Waseda University.",

year = "2013",

month = jan,

day = "29",

doi = "10.1016/j.cplett.2012.11.088",

language = "English",

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journal = "Chemical Physics Letters",

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T1 - Assessment of local response dispersion method for open-shell systems

AU - Ikabata, Yasuhiro

AU - Nakai, Hiromi

N1 - Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research ‘KAKENHI 22655008’ from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and by a project research grant for ‘Practical in silico chemistry for material design’ from the Research Institute for Science and Engineering (RISE), Waseda University.

PY - 2013/1/29

Y1 - 2013/1/29

N2 - The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.

AB - The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.

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VL - 556

SP - 386

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Assessment of local response dispersion method for open-shell systems

Abstract

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