title: Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.
abstract: Our work reveals a high dependence on charge-transfer (CT) amounts for the optimal Hartree-Fock percentage in the exchange-correlation functional of time-dependent density functional theory (TD-DFT) and the error of a vertical transition energy calculated by a given functional. Using these relations, the zero-zero transition energies of the first singlet and first triplet excited states of various CT compounds are accurately reproduced. (3)CT and locally excited triplet ((3)LE) states are well distinguished and calculated independently.
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Shuping
authors.initials: S
authors.lastname: Huang
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Qisheng
authors.initials: Q
authors.lastname: Zhang
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Yoshihito
authors.initials: Y
authors.lastname: Shiota
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Nakagawa
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Kazuhiro
authors.initials: K
authors.lastname: Kuwabara
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Kazunari
authors.initials: K
authors.lastname: Yoshizawa
authors.affiliation: Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Chihaya
authors.initials: C
authors.lastname: Adachi