Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme |
| |
| Authors: | Yuji Mochizuki Katsumi Yamashita Takeshi Ishikawa Tatsuya Nakano Shinji Amari Katsunori Segawa Tadashi Murase Hiroaki Tokiwa Minoru Sakurai |
| |
| Affiliation: | (1) Advancesoft, Center for Collaborative Research, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan;(2) Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan;(3) CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan;(4) Department of Chemistry, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan;(5) Valway Technology Center, NEC Soft Ltd., 1-18-7 Shinkiba, Koto-ku, Tokyo 136-8627, Japan;(6) Division of Safety, Information on Drug, Food and Chemicals, National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan;(7) Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan;(8) Present address: Department of Chemistry, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan |
| |
| Abstract: | We have developed a parallelized integral-direct code of the perturbative doubles correction for configuration interaction with singles, proposed as CIS(D) by Head-Gordon et al. (Chem Phys Lett 219:21, 1994). The CIS(D) method provides the energy corrections both of the relaxation and differential correlation for the respective CIS excited states. The implementation of CIS(D) is based on our original algorithm for the second-order Møller–Plesset perturbation (MP2) calculations (Mochizuki et al. in Theor Chem Acc 112:442, 2004). There is no need to communicate bulky intermediate data among worker processes of the parallelized execution. This CIS(D) code is then incorporated into a developer version of ABINIT-MP program, in order to improve the overestimation in excitation energies calculated by the CIS method in conjunction with the multilayer fragment molecular orbital scheme (MLFMO-CIS) (Mochizuki et al. in Chem Phys Lett 406:283, 2005). The MLFMO-CIS(D) method is first used in evaluating the lowest n(pi^{*}) excitation energy of the hydrated formaldehyde. The photoactive yellow protein (PYP) is the second target of MLFMO-CIS(D) calculation. Through these applications, it is shown that the CIS(D) correction improves the CIS results favorably. |
| |
| Keywords: | Excited states Fragment molecular orbital CIS(D) MP2 Parallelism Integral-direct |
| 本文献已被 SpringerLink 等数据库收录！ |
|
