マツザワ　ヒデノリ   Hidenori Matsuzawa   松澤　秀則    所属   千葉工業大学  工学部 応用化学科    千葉工業大学  工学研究科 工学専攻    千葉工業大学  工学研究科 応用化学専攻    職種   教授
言語種別	英語
発行・発表の年月	2025/12/31
形態種別	学術雑誌
査読	査読あり
標題	Is Counterpoise Method a Proper Procedure for Evaluating the Dispersion Energy?
執筆形態	共著
掲載誌名	Journal of Computational Chemistry
掲載区分	国外
出版社・発行元	WILEY
巻・号・頁	47(1),pp.e70292-1-9
総ページ数	9
担当区分	最終著者,責任著者
著者・共著者	Suehiro Iwata, Yumi Kano, Hidenori Matsuzawa
概要	The counterpoise (CP) method, widely used to evaluate the basis set superposition error (BSSE) inherent in the supermolecular approach, is critically examined in the study of noncovalent interaction between rare gas atoms. Potential energy curves for the rare gas dimers (He2, Ne2, and Ar2) are calculated with and without CP correction using the aug-­ cc-­ pVxZ basis sets (x=D, T, Q,5) at multiple levels of theory (HF, MP2, MP4, and CCSD(T)). While CP correction effectively removes BSSE in the HF energy, which constitutes the major component of the total energies, in contrast, applying the CP correction energy to the electron correlation energy yields a positive BSSE, leading to systematically shallower potential energy curves, particularly when smaller basis sets are employed. We analyzed this contrasting behavior of the HF and electron correlation energy components in terms of the orbital basis inconsistency (OBI) and configuration basis inconsistency (CBI).
researchmap用URL	https://onlinelibrary.wiley.com/doi/10.1002/jcc.70292