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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 19-20: Proceedings of Molecular Quantum Mechanics 2010: An International Conference in Honour of Professor Henry F. Schaefer III
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Invited Articles

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

Toru Saito Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan
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Satomichi Nishihara Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan
,
Shusuke Yamanaka Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, JapanCorrespondence[email protected]
,
Yasutaka Kitagawa Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan
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Takashi Kawakami Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan
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Mitsutaka Okumura Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka, 560-0043, Japan
&
Kizashi Yamaguchi TOYOTA Physical & Chemical Research Institute, Nagakute, Aichi, 480-1192, Japan
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Pages 2533-2541 | Received 02 Jun 2010, Accepted 12 Jul 2010, Published online: 10 Sep 2010

Citations (10)

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Debi Banerjee, Anirban Ghosh, Sudip Chattopadhyay, Pradipta Ghosh & Rajat K. Chaudhuri. (2014) Revisiting the ‘cis-effect’ in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods. Molecular Physics 112:24, pages 3206-3224.
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Sudip Chattopadhyay, Uttam Sinha Mahapatra & Rajat K. Chaudhuri. (2014) Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations. Molecular Physics 112:20, pages 2720-2736.
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Articles from other publishers (8)

Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2012) Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes. Journal of Computational Chemistry 33:14, pages 1285-1303.
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S. Yamanaka, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura & K. Yamaguchi. (2012) Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations. International Journal of Quantum Chemistry 112:1, pages 321-343.
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Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura & Kizashi Yamaguchi. (2011) Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules. Theoretical Chemistry Accounts 130:4-6, pages 749-763.
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Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Satoru Yamada, Hiroshi Isobe, Mitsutaka Okumura & Kizashi Yamaguchi. (2011) Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results. Theoretical Chemistry Accounts 130:4-6, pages 739-748.
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Toru Saito, Natsumi Yasuda, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura & Kizashi Yamaguchi. (2011) Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods. The Journal of Physical Chemistry A 115:22, pages 5625-5631.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2011) Application of the uncoupled state-specific multireference coupled cluster method to a weakly bonded system: exploring the ground state Be 2 . Journal of Physics B: Atomic, Molecular and Optical Physics 44:10, pages 105102.
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Toru Saito, Natsumi Yasuda, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura & Kizashi Yamaguchi. (2011) Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds. Chemical Physics Letters 505:1-3, pages 11-15.
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Toru Saito, Satomichi Nishihara, Yusuke Kataoka, Yasuyuki Nakanishi, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura & Kizashi Yamaguchi. (2010) Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile. The Journal of Physical Chemistry A 114:45, pages 12116-12123.
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