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(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers |
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| Authors: | Masayoshi Nakano Hitoshi Fukui Takuya Minami Kyohei Yoneda Yasuteru Shigeta Ryohei Kishi Beno?t Champagne Edith Botek Takashi Kubo Koji Ohta Kenji Kamada |
| Institution: | 1. Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560-8531, Japan 2. Laboratoire de Chimie Th??orique, Facult??s Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles, 61, 5000, Namur, Belgium 3. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan 4. Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka, 563-8577, Japan |
| Abstract: | We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation numbers, which enables us to analyze the contributions of odd electrons having various open-shell (diradical) characters. Within broken-symmetry, i.e., spin-unrestricted, single-determinant molecular orbital and density functional theory approaches, we can also remove the spin contamination effects on these quantities through spin projection. To do that, an approximate spin projected method has been elaborated and applied to the analysis of the (hyper)polarizability of multi-radical systems. As examples, typical open-shell singlet systems, 1,3-dipoles and rectangular graphene nanoflakes, are examined. |
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