2
1 Introduction
Note that somewhat simpler Xα method is not involved there, since its development
form is considered to coinside with the density functional theory. In order to augment
the basic descriptions of the above methods, Sect. 3.6 is to be placed as the Hints
toward detailed computational works.
In Chap. 4, several topics utilizing analyses of the electronic structures of
molecules are provided towards understanding the actual examples for chemical
phenomena and materials of recent interest based on the utilization of calculation
results.
It is not supposed here that the readers make their own softwares for performing
their own computations, so that description on those is not contained in this monograph. For one who needs further information on computational details, it is encouraged to consult more details in the manuals of each computational software or more
specialized and professional books. There are shown considerable amount of examples of the calculation results in this monograph, the references of which are listed
as a matter of course. Please note that there are also some results without references,
which have been obtained by the author for the purpose of this monograph. For these
calculations, the author has employed a couple of softwares (Frisch et al. 2016; Glendening et al. 2018; Dovesi et al. 2014) of his own given in the References, which he
likes to acknowledge.
Finally, the author should thank Dr. Hiroyuki Fueno (Assistant professor of Graduate School of Engineering, Kyoto University) for his occasional assistance for the
author’s computation. The author’s acknowledgment also goes to the staffs and
to quite a few of the students of the author’s old laboratory in Kyoto University
who made collaboration works with him.
References
R. Dovesi, R. Orlando, A. Erba, C.M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M.
Ferrabone, M. De La Pierre, P. D’Arco, Y. Noël, M. Causà, M. Rérat, B. Kirtman, Crystal 14,
Int. J. Quantum Chem. 114, 1287–1317 (2014)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani,
V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G.
Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg,
D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson,
D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara,
K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T.
Vreven, K. Throssell, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N.
Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari,
A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo,
R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox,
Gaussian 16, Revision A.03, Gaussian, Inc., Wallingford CT (2016)
E.D. Glendening, K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, P.
Karafiloglou, C.R. Landis, F. Weinhold, NBO 7.0, Theoretical Chemistry Institute, University of
Wisconsin, Madison (2018)
1 Introduction
Note that somewhat simpler Xα method is not involved there, since its development
form is considered to coinside with the density functional theory. In order to augment
the basic descriptions of the above methods, Sect. 3.6 is to be placed as the Hints
toward detailed computational works.
In Chap. 4, several topics utilizing analyses of the electronic structures of
molecules are provided towards understanding the actual examples for chemical
phenomena and materials of recent interest based on the utilization of calculation
results.
It is not supposed here that the readers make their own softwares for performing
their own computations, so that description on those is not contained in this monograph. For one who needs further information on computational details, it is encouraged to consult more details in the manuals of each computational software or more
specialized and professional books. There are shown considerable amount of examples of the calculation results in this monograph, the references of which are listed
as a matter of course. Please note that there are also some results without references,
which have been obtained by the author for the purpose of this monograph. For these
calculations, the author has employed a couple of softwares (Frisch et al. 2016; Glendening et al. 2018; Dovesi et al. 2014) of his own given in the References, which he
likes to acknowledge.
Finally, the author should thank Dr. Hiroyuki Fueno (Assistant professor of Graduate School of Engineering, Kyoto University) for his occasional assistance for the
author’s computation. The author’s acknowledgment also goes to the staffs and
to quite a few of the students of the author’s old laboratory in Kyoto University
who made collaboration works with him.
References
R. Dovesi, R. Orlando, A. Erba, C.M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M.
Ferrabone, M. De La Pierre, P. D’Arco, Y. Noël, M. Causà, M. Rérat, B. Kirtman, Crystal 14,
Int. J. Quantum Chem. 114, 1287–1317 (2014)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani,
V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G.
Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg,
D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson,
D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara,
K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T.
Vreven, K. Throssell, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N.
Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari,
A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo,
R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox,
Gaussian 16, Revision A.03, Gaussian, Inc., Wallingford CT (2016)
E.D. Glendening, K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, P.
Karafiloglou, C.R. Landis, F. Weinhold, NBO 7.0, Theoretical Chemistry Institute, University of
Wisconsin, Madison (2018)