152
3 Fundamentals of the Analysis Tools
V. Heine, Group Theory in Quantum Mechanics (Pergamon Press, London, 1960)
J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 8207–8215 (2003)
H. Hirao, K. Morokuma, J. Phys. Chem. Lett. 1, 901–906 (2010)
R. Hoffmann, J. Chem. Phys. 39, 1397–1412 (1963)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864–871 (1964)
E. Hückel, Z. Phys. 60, 423–456 (1930)
H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. Phys. 115, 3540–3544 (2001)
A. Imamura, H. Fujita, J. Chem. Phys. 61, 115–125 (1974)
C. Jamorski, M.E. Casida, D.R. Salahub, J. Chem. Phys. 104, 5134–5147 (1996)
W.L. Jorgensen, J. Tirado-Rives, J. Comput. Chem. 26, 1689–1700 (2005)
C. Kittel, Introduction to Solid State Physics, 8th edn. (Wiley, New York, 2004)
W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133–1138 (1965)
P.A. Kollman, I. Massova, C. Reyes, B. Kuhn, S. Huo, L. Chong, M. Lee, T. Lee, Y. Duan, W.
Wang, O. Donini, P. Cieplak, J. Srinivasan, D.A. Case, T.E. Cheatham III, Acc. Chem. Res. 33,
889–897 (2000)
J.B. Krieger, J. Chen, G.J. Iafrate, A. Savin, in Electron Correlations and Materials Properties ed.
by A.G. Kioussis (Plenum, New York, 1999)
C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785–789 (1988)
P.-O. Löwdin, Phys. Rev. 97, 1509–1520 (1955)
F. Maseras, K. Morokuma, J. Comput. Chem. 16, 1170–1179 (1995)
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21,
1087–1092 (1953)
C. Møller, M.S. Plesset, Phys. Rev. 46, 618–622 (1934)
H. Nakatsuji, K. Hirao, J. Chem. Phys. 68, 2053–2065 (1978)
H. Ohtani, Y. Hirao, A. Ito, K. Tanaka, O. Hatozaki, J. Therm. Anal. Calorim. 99, 139–144 (2010)
R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford Univ. Press,
Oxford, 1989)
J.P. Perdew, Phys. Rev. B 33, 8822–8824 (1986)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244–13249 (1992)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996)
J.P. Perdew, S. Kurth, A. Zupan, P. Blaha, Phys. Rev. Lett. 82, 2544–2547 (1999)
J.A. Pople, R.K. Nesbet, J. Chem. Phys. 22, 571–572 (1954)
J.A. Pople, G.A. Segal, J. Chem. Phys. 44, 3289–3296 (1966)
J.A. Pople, A.P. Scott, M.W. Wong, L. Radom, Israel J. Chem. 33, 345–350 (1993)
B.O. Roos, P.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48, 157–173 (1980)
C.C.J. Roothaan, Rev. Mod. Phys. 23, 69–89 (1951)
C.C.J. Roothaan, Rev. Mod. Phys. 32, 179–185 (1960)
J.R. Rumble, Jr., D.R. Lide, T.J. Bruno (eds.), CRC Handbook of Chemistry and Physics, 99th edn
(CRC Press, Taylor & Francis Group, Boca Raton, Fl., 2018, pp. 9–65)
E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997–1000 (1984)
O. Sinano˘ glu, Adv. Chem. Phys. 6, 315–412 (1964)
J.C. Slater, Phys. Rev. 81, 385–390 (1951)
R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121, 3414–3420 (1999)
M. Svensson, S. Humbel, K. Morokuma, J. Chem. Phys. 105, 3654–3661 (1996)
M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem.
100, 19357–19363 (1999)
J. Tao, J.P. Perdew, V.N. Staroverov, G.E. Scuseria, Phys. Rev. Lett. 91(146401), 1–4 (2008)
T. van Voorhis, G.E. Scuseria, J. Chem. Phys. 109, 400–410 (1998)
S.H. Vosko, L. Wilk, M. Nussair, Can. J. Phys. 58, 1200–1211 (1980)
J.L. Whitten, M. Hackmeyer, J. Chem. Phys. 51, 5584–5596 (1969)
R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87, 395–397 (1965)
R.B. Woodward, R. Hoffmann, Angew. Chem. Intern. Ed. Engl. 8, 781–853 (1969)
S. Xu, S. Irle, D.G. Musaev, M.C. Lin, J. Phys. Chem. A 109, 9563–9572 (2005)
3 Fundamentals of the Analysis Tools
V. Heine, Group Theory in Quantum Mechanics (Pergamon Press, London, 1960)
J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 8207–8215 (2003)
H. Hirao, K. Morokuma, J. Phys. Chem. Lett. 1, 901–906 (2010)
R. Hoffmann, J. Chem. Phys. 39, 1397–1412 (1963)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864–871 (1964)
E. Hückel, Z. Phys. 60, 423–456 (1930)
H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. Phys. 115, 3540–3544 (2001)
A. Imamura, H. Fujita, J. Chem. Phys. 61, 115–125 (1974)
C. Jamorski, M.E. Casida, D.R. Salahub, J. Chem. Phys. 104, 5134–5147 (1996)
W.L. Jorgensen, J. Tirado-Rives, J. Comput. Chem. 26, 1689–1700 (2005)
C. Kittel, Introduction to Solid State Physics, 8th edn. (Wiley, New York, 2004)
W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133–1138 (1965)
P.A. Kollman, I. Massova, C. Reyes, B. Kuhn, S. Huo, L. Chong, M. Lee, T. Lee, Y. Duan, W.
Wang, O. Donini, P. Cieplak, J. Srinivasan, D.A. Case, T.E. Cheatham III, Acc. Chem. Res. 33,
889–897 (2000)
J.B. Krieger, J. Chen, G.J. Iafrate, A. Savin, in Electron Correlations and Materials Properties ed.
by A.G. Kioussis (Plenum, New York, 1999)
C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785–789 (1988)
P.-O. Löwdin, Phys. Rev. 97, 1509–1520 (1955)
F. Maseras, K. Morokuma, J. Comput. Chem. 16, 1170–1179 (1995)
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21,
1087–1092 (1953)
C. Møller, M.S. Plesset, Phys. Rev. 46, 618–622 (1934)
H. Nakatsuji, K. Hirao, J. Chem. Phys. 68, 2053–2065 (1978)
H. Ohtani, Y. Hirao, A. Ito, K. Tanaka, O. Hatozaki, J. Therm. Anal. Calorim. 99, 139–144 (2010)
R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford Univ. Press,
Oxford, 1989)
J.P. Perdew, Phys. Rev. B 33, 8822–8824 (1986)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244–13249 (1992)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996)
J.P. Perdew, S. Kurth, A. Zupan, P. Blaha, Phys. Rev. Lett. 82, 2544–2547 (1999)
J.A. Pople, R.K. Nesbet, J. Chem. Phys. 22, 571–572 (1954)
J.A. Pople, G.A. Segal, J. Chem. Phys. 44, 3289–3296 (1966)
J.A. Pople, A.P. Scott, M.W. Wong, L. Radom, Israel J. Chem. 33, 345–350 (1993)
B.O. Roos, P.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48, 157–173 (1980)
C.C.J. Roothaan, Rev. Mod. Phys. 23, 69–89 (1951)
C.C.J. Roothaan, Rev. Mod. Phys. 32, 179–185 (1960)
J.R. Rumble, Jr., D.R. Lide, T.J. Bruno (eds.), CRC Handbook of Chemistry and Physics, 99th edn
(CRC Press, Taylor & Francis Group, Boca Raton, Fl., 2018, pp. 9–65)
E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997–1000 (1984)
O. Sinano˘ glu, Adv. Chem. Phys. 6, 315–412 (1964)
J.C. Slater, Phys. Rev. 81, 385–390 (1951)
R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121, 3414–3420 (1999)
M. Svensson, S. Humbel, K. Morokuma, J. Chem. Phys. 105, 3654–3661 (1996)
M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem.
100, 19357–19363 (1999)
J. Tao, J.P. Perdew, V.N. Staroverov, G.E. Scuseria, Phys. Rev. Lett. 91(146401), 1–4 (2008)
T. van Voorhis, G.E. Scuseria, J. Chem. Phys. 109, 400–410 (1998)
S.H. Vosko, L. Wilk, M. Nussair, Can. J. Phys. 58, 1200–1211 (1980)
J.L. Whitten, M. Hackmeyer, J. Chem. Phys. 51, 5584–5596 (1969)
R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87, 395–397 (1965)
R.B. Woodward, R. Hoffmann, Angew. Chem. Intern. Ed. Engl. 8, 781–853 (1969)
S. Xu, S. Irle, D.G. Musaev, M.C. Lin, J. Phys. Chem. A 109, 9563–9572 (2005)