XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Calculation of magnetic constants D in Zero-Field Splitting by ab initio methods
Takashi Kawakami, Keiji Kinoshita, Akira Ito, Yasutaka Kitagawa, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura
Graduate School of Science, Osaka University, Japan
For theoretical treatments of ZFS parameters, previously Pederson and co-workers have developed a method calculating the ZFS parameters with the DFT methods. In the series of our studies, we developed new ab initio MO program package ("Q" by Ryo Takeda in our group). The Pederson's treatments are also included in this program. Thus, several ab initio MO methods can be applied to calculating zero-field splitting parameters caused by mainly spin-orbit coupling. We examine the behavior and tendency of the method by applying it to some basic molecules such as small molecules (ex. carbene), pure organic molecular magnets, single-molecular magnets (SMM), etc. It shows the method has good accuracy. We suggest applicable region of the method.

In addition, Neese has also developed another calculation scheme with coupled-perturbed equation. This method is involved in their program package "ORCA". Thus, we also evaluated ZFS parameters by Neese's methods.


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