An accurate calculation of electronic contribution to static permittivity tensor for organic molecular crystals on the basis of the charge response kernel theory.
We have developed a new method to calculate the static permittivity tensors of organic molecular crystals by applying the charge response kernel theory (Morita, A.; Kato, S. J. Am. Chem. Soc. 1997, 119, 4021) in which all the parameters were obtained with the density functional theory. The accuracy together with the requirements of the computation was discussed in terms of positions of the charge response sites and choice of a basis set. The calculated permittivities of typical organic compounds turned out to agree with the experimentally obtained values in the deviation of about 7% when a reasonable computational cost was maintained.
Tsutsumi
Jun'ya
J
Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan. junya.tsutsumi@aist.go.jp
Yoshida
Hiroyuki
H
Murdey
Richard
R
Kato
Shigeki
S
Sato
Naoki
N