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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 9-12: Dieter Cremer Memorial Issue
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Dieter Cremer Memorial

Mixed second and third energy derivatives from auxiliary density perturbation theoryFootnote

, &
Pages 1367-1380 | Received 27 Sep 2018, Accepted 08 Nov 2018, Published online: 22 Nov 2018

References

  • K.Y. Liu, J. Liu and J.M. Herbert, J. Comp. Chem. 38, 1678 (2017). doi: 10.1002/jcc.24811
  • T. Yang and J.F. Berry, J. Chem. Theory Comput. 14, 3459 (2018). doi: 10.1021/acs.jctc.8b00120
  • R. Fournier, J. Chem. Phys. 92, 5422 (1990). doi: 10.1063/1.458520
  • A. Komornicki and G. Fitzgerald, J. Chem. Phys. 98, 1398 (1993). doi: 10.1063/1.465054
  • S.M. Colwell, C.W. Murray, N.C. Handy and R.D. Amos, Chem. Phys. Lett. 210, 261 (1993). doi: 10.1016/0009-2614(93)89131-Z
  • J. Kussmann, A. Luenser, M. Beer and C. Ochsenfeld, J. Chem. Phys. 142, 094101 (2015). doi: 10.1063/1.4908131
  • Z. Ni, K. Wolinski and P. Pulay, J. Phys. Chem. A 121, 348 (2016). doi: 10.1021/acs.jpca.6b10959
  • K. Kristensen, P. Jørgensen, A.J. Thorvaldsen and T. Helgaker, J. Chem. Phys. 129, 214103 (2008). doi: 10.1063/1.3023123
  • P. Pulay, Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 169 (2014).
  • A.M. Köster, J.U. Reveles and J.M. del Campo, J. Chem. Phys. 121, 3417 (2004). doi: 10.1063/1.1771638
  • P. Calaminici, A. Alvarez-Ibarra, D. Cruz-Olvera, V.-D. Domínguez-Soria, R. Flores-Moreno, G.U. Gamboa, G. Geudtner, A. Goursot, D. Mejía-Rodríguez, and D.R. Salahub, “Auxiliary density functional theory: from molecules to nanostructures,” in Handbook of Computational Chemistry, edited by J. Leszczynski, A. Kaczmarek-Kedziera, T. Puzyn, M.G. Papadopoulos, H. Reis, and M.K. Shukla (Springer International, Cham, 2017), pp. 795–860.
  • R. Flores-Moreno and A.M. Köster, J. Chem. Phys. 128, 134105 (2008).
  • R. McWeeny and G. Diercksen, J. Chem. Phys. 49, 4852 (1968). doi: 10.1063/1.1669970
  • J.L. Dodds, R. McWeeny and A.J. Sadlej, Mol. Phys. 34, 1779 (1977). doi: 10.1080/00268977700102961
  • J. Carmona-Espíndola, R. Flores-Moreno and A.M. Köster, J. Chem. Phys. 133, 084102 (2010). doi: 10.1063/1.3478551
  • J. Carmona-Espíndola, R. Flores-Moreno and A.M. Köster, Int. J. Quantum Chem. 112, 3461 (2012). doi: 10.1002/qua.24082
  • D. Mejía-Rodríguez, R.I. Delgado-Venegas, P. Calaminici and A.M. Köster, J. Chem. Theory Comput. 11, 1493 (2015). doi: 10.1021/ct501065g
  • R. Flores-Moreno, J. Chem. Theory Comput. 6, 48 (2010). doi: 10.1021/ct9002527
  • B. Zuñiga-Gutierrez, L.G. Cota and A.M. Köster, to be published.
  • T. Eirola and O. Nevanlinna, Linear. Algebra. Appl. 121, 511 (1989). doi: 10.1016/0024-3795(89)90719-2
  • U.M. Yang and K.A. Gallivan, Appl. Numer. Math. 19, 287 (1995). doi: 10.1016/0168-9274(95)00088-7
  • A.M. Koster, G. Geudtner, A. Alvarez-Ibarra, P. Calaminici, M.E. Casida, J. Carmona-Espindola, V.D. Dominguez, R. Flores-Moreno, G.U. Gamboa, A. Goursot, T. Heine, A. Ipatov, A. de la Lande, F. Janetzko, J.M. del Campo, D. Mejia-Rodriguez, J.U. Reveles, J. Vasquez-Perez, A. Vela, B. Zuniga-Gutierrez and D.R. Salahub, deMon2k, Version 5. The deMon Developers (Cinvestav, Mexico City, 2018) see: http://www.demon-software.com.
  • R.I. Delgado-Venegas, D. Mejía-Rodríguez, R. Flores-Moreno, P. Calaminici and A.M. Köster, J. Chem. Phys. 145, 224103 (2016). doi: 10.1063/1.4971292
  • B.I. Dunlap, J.W.D. Conolly and J.R. Sabin, J. Chem. Phys. 71, 3396 (1979). doi: 10.1063/1.438728
  • J.W. Mintmire and B.I. Dunlap, Phys. Rev. A 25, 88 (1982). doi: 10.1103/PhysRevA.25.88
  • B.I. Dunlap, N. Rösch and S.B. Trickey, Mol. Phys. 108, 3167 (2010). doi: 10.1080/00268976.2010.518982
  • A.M. Köster, J. Chem. Phys. 118, 9943 (2003). doi: 10.1063/1.1571519
  • B. Zuniga-Gutierrez and A.M. Köster, Mol. Phys. 114, 1026 (2016). doi: 10.1080/00268976.2015.1125026
  • A.M. Köster, J. Chem. Phys. 104, 4114 (1996). doi: 10.1063/1.471224
  • A. Alvarez-Ibarra and A.M. Köster, J. Chem. Phys. 139, 024102 (2013). doi: 10.1063/1.4812183
  • M. Krack and A.M. Köster, J. Chem. Phys. 108, 3226 (1998). doi: 10.1063/1.475719
  • A.M. Köster, R. Flores-Moreno and J.U. Reveles, J. Chem. Phys. 121, 681 (2004). doi: 10.1063/1.1759323
  • S.V. Shedge, J. Carmona-Espíndola, S. Pal and A.M. Köster, J. Phys. Chem. A 114, 2357 (2010). doi: 10.1021/jp909966f
  • J. Neugebauer, M. Reiher, C. Kind and B.A. Hess, J. Comp. Chem. 23, 895 (2002). doi: 10.1002/jcc.10089
  • E.B. Wilson, J.C. Decius and P.C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (Dover, New York, 1980).
  • S.P.S. Porto, J. O. S. A. 56, 1585 (1966). doi: 10.1364/JOSA.56.001585
  • C.D. Allemand, Appl. Spectrosc. 24, 348 (1970). doi: 10.1366/000370270774371552
  • F. Siebert and P. Hildebrandt, Vibrational Spectroscopy in Life Science (WileyVCH Verlag, Weinheim, 2008).
  • G. Placzek, Z. Phys. 70, 84 (1931). doi: 10.1007/BF01391032
  • D.P. Strommen, J. Chem. Educ. 69, 803 (1992). doi: 10.1021/ed069p803
  • S.S. Andrews, J. Chem. Educ. 81, 877 (2004). doi: 10.1021/ed081p877
  • P. Calaminici, F. Janetzko, A.M. Köster, R. Mejia-Olvera and B. Zuniga-Gutierrez, J. Chem. Phys. 126, 044108 (2007). doi: 10.1063/1.2431643
  • J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). doi: 10.1103/PhysRevLett.77.3865
  • A.M. Köster, J.M. del Campo, F. Janetzko and B. Zuniga-Gutierrez, J. Chem. Phys. 130, 114106 (2009). doi: 10.1063/1.3080618
  • G. Geudtner, F. Janetzko, A.M. Köster, A. Vela and P. Calaminici, J. Comp. Chem. 27, 483 (2006). doi: 10.1002/jcc.20361
  • A.M. Koster, G. Geudtner, G.U. Gamboa, A. Alvarez-Ibarra, P. Calaminici, R. Flores-Moreno, A. Goursot, D. Mejia-Rodriguez, L.M. Pettersson, J. Vasquez-Perez and B. Zuniga-Gutierrez, The deMon2k User's Guide, Version 5.0, edited by S. B. Trickey and D. R. Salahub (Cinvestav, Mexico City, 2018) online available at http://www.demon-software.com.
  • 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. 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. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. 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 and D.J. Fox, Gaussian 09, Revision A.02. (Gaussian, Wallingford CT, 2016).
  • S. Brodersen and A. Langseth, Mat. Fys. Skr. Dan. Vid. Selsk. 1, 1 (1956).
  • J.M. Fernandez-Sanchez and S. Montero, J. Chem. Phys. 90, 2909 (1989). doi: 10.1063/1.455942
  • U. Fleischer and P. Pulay, J. Raman Spectrosc. 29, 473 (1998). doi: 10.1002/(SICI)1097-4555(199806)29:6<473::AID-JRS267>3.0.CO;2-U
  • M.P. Andersson and P. Uvdal, J. Chem. Phys. A 109, 2937 (2005). doi: 10.1021/jp045733a
  • D.S. Bethune, G. Meijer, W.C. Tang, H.J. Rosen, W.G. Golden, H. Seki, C.A. Brown and M.S. de Vries, Chem. Phys. Lett. 179, 181 (1991). doi: 10.1016/0009-2614(91)90312-W
  • P. Calaminici, G. Geudtner and A.M. Köster, J. Chem. Theory Comput. 5, 29 (2009). doi: 10.1021/ct800347u
  • H.J. Eisler, S. Gilb, F.H. Hennrich and M.M. Kappes, J. Phys. Chem. A 104, 1762 (2000). doi: 10.1021/jp9932665

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