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We present the development of the multistate multireference second-order perturbation theory (CASPT2) with multiroot references, which are described using the density matrix renormalization group (DMRG) method to handle a large active space. The multistate first-order wave functions are expanded into the internally contracted (IC) basis of the single-state single-reference (SS-SR) scheme ...

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Artificial Molecular Rotors | Chemical Reviews

Deborah L. Casher, Lukáš Kobr, and Josef Michl . Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril. The Journal of Physical Chemistry A 2011, 115 (41), 11167-11178. DOI: 10.1021/jp2031253.

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Artificial Molecular Rotors | Chemical Reviews

Joe Otsuki, Yuji , Daiya Kobayashi, Masumi Asakawa and Koji Miyake. Rotational Libration of a Double-Decker Porphyrin Visualized. Journal of the American Chemical Society 2010, 132 (20), 6870-6871. DOI: 10.1021/ja907077e. Deepthi Jose and Ayan Datta.

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Magnetic Circular Dichroism of Nonaromatic Cyclic π ...

The algebraic form of the perimeter model for nonaromatic cyclic π-electron systems developed in parts 1−4 of this series is used to analyze the previously reported magnetic circular dichroism (MCD) of biphenylene (1) and its aza analogues, to classify its excited states, and to relate them to those of other nonaromatic cyclic π systems. The observed MCD signs are interpreted in terms of ...

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Journal of the Physical Society of Japan: Volume 85, …

Anomalous Oscillations due to Aharonov–Bohm and Aharonov–Casher Effects of the One-Dimensional Hubbard Ring in the Strong Coupling Limit Kazuhiro Sano, and Yoshiaki Ōno 124716, 10.7566/JPSJ.85.124716

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