| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382896 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠The exchange-coupling constants via the through-space interaction are evaluated by MkCCSD, R(O)HF-CR-CC(2,3) and AP-UCCSD. ⺠AP-UCCSD is applicable to predict the through-space interactions between two radical centers. ⺠ULC-ÏPBE and UCAM-B3LYP treat both the ferro- and antiferromagnetic interactions properly.
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Authors
Toru Saito, Akira Ito, Tomohiro Watanabe, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi,