Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 3-4: 55th Sanibel Symposium Proceedings
142
Views
1
CrossRef citations to date
0
Altmetric
Invited Articles

New massively parallel linear-response coupled-cluster module in ACES III: application to static polarisabilities of closed-shell molecules and oligomers and of open-shell radicals

, &
Pages 547-561 | Received 04 Nov 2015, Accepted 24 Nov 2015, Published online: 24 Dec 2015

References

  • T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. (Washington, DC, US) 112, 543 (2012).
  • R.J. Bartlett and M. Musiał, Rev. Mod. Phys. 79, 291 (2007).
  • F. Neese, Coord. Chem. Rev. 253, 526 (2009).
  • J. Leszczynski and M. Shukla, Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends (Springer, Berlin, 2012).
  • J. Leszczynski and M. Shukla, Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends (Springer, Berlin, 2012).
  • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
  • W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
  • W. Koch and M.C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, New York, 2001).
  • S.J.A. van Gisbergen, P.R.T. Schipper, O.V. Gritsenko, E.J. Baerends, J.G. Snijders, B. Champagne, and B. Kirtman, Phys. Rev. Lett. 83, 694 (1999).
  • B. Kirtman, S. Bonness, A. Ramirez-Solis, B. Chanpagne, H. Matsumoto, and H. Sekino, J. Chem. Phys. 128, 114108 (2008).
  • S. Nenon, B. Champagne, and M.I. Spassova, Phys. Chem. Chem. Phys. 16, 7083 (2014).
  • J.P. Perdew and A. Ruzsinszky, Int. J. Quantum Chem. 110, 2801 (2010).
  • J.P. Perdew, A. Ruzsinszky, L.A. Constantin, J. Sun, and G.I. Csonka, J. Chem. Theory Comput. 5, 902 (2009).
  • A.J. Cohen, P. Mori-Sanchez, and W. Yang, J. Chem. Phys. 129, 121104 (2008).
  • P. Verma, A. Perera, and R.J. Bartlett, Chem. Phys. Lett. 524, 10 (2012).
  • P. Verma and R.J. Bartlett, J. Chem. Phys. 137, 134102 (2012).
  • A. Ruzsinszky, J.P. Perdew, G.I. Csonka, O.A. Vydrov, and G.E. Scuseria, J. Chem. Phys. 126, 104102 (2007).
  • M. Lundberg and P.E.M. Siegbahn, J. Chem. Phys. 122, 224103 (2005).
  • O.A. Vydrov and G.E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
  • A.J. Cohen, P. Mori-Sánchez, and W. Yang, Science 321, 792 (2008).
  • R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic Press, London, 1992).
  • I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, New York, NY, 2009).
  • R.J. Bartlett, Mol. Phys. 108, 2905 (2010).
  • P. Carsky, J. Paldus, and J. Pittner, Recent Progress in Coupled Cluster Methods: Theory and Applications, Challenges and Advances in Computational Chemistry and Physics (Springer, Berlin, 2010).
  • R J. Bartlett and D.M. Silver, Int. J. Quantum Chem. 9, 183 (1975).
  • K.A. Brueckner, Phys. Rev. 97, 1353 (1955).
  • A.G. Taube, PhD dissertation, University of Florida, Department of Chemistry, Gainesville, FL, 2008.
  • A.G. Taube and R.J. Bartlett, J. Chem. Phys. 130, 144112 (2009).
  • K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
  • R.J. Bartlett, J.D. Watts, S.A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
  • J.F. Stanton, J. Gauss, M.E. Harding, and P.G. Szalay, CFOUR, Coupled Cluster Techniques for Computational Chemistry, a quantum-chemical program package (1992–2010).
  • M.S. Gordon and M.W. Schmidt, in Theory and Applications of Computational Chemistry, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167–1189.
  • J.L. Bentz, R.M. Olson, M.S. Gordon, M.W. Schmidt, and R.A. Kendall, Comput. Phys. Commun. 176, 589 (2007).
  • R.M. Olson, J.L. Bentz, R.A. Kendall, M.W. Schmidt, and M.S. Gordon, J. Comput. Theor. Chem. 3, 1312 (2007).
  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian 09, Revision D.01 (Gaussian, Inc., Wallingford, CT 2009).
  • H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmieri, D. Peng, K. Pflöger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, and M. Wang, MOLPRO, version 2012.1, a package of ab initio programs (2012).
  • H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, and M. Schütz, WIREs Comput. Mole. Sci. 2, 242 (2012).
  • M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, and W.A. de Jong, Comput. Phys. Commun. 181, 1477 (2010).
  • F. Neese, Comput. Mol. Sci. 2, 73 (2012).
  • Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio, H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Lao, A.D. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, E. Neuscamman, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, S.M. Sharada, S. Sharma, D.W. Small, A. Sodt, T. Stein, D. Stueck, Y. Su, A.J.W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, J. Yang, S. Yeganeh, S.R. Yost, Z. You, I.Y. Zhang, X. Zhang, Y. Zhao, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Mol. Phys. 113, 184 (2015).
  • V. Lotrich, N. Flocke, M. Ponton, A.D. Yau, A. Perera, E. Deumens, and R.J. Bartlett, J. Chem. Phys. 128, 194104 (2008).
  • J. Baker, K. Wolinski, M. Malagoli, D. Kinghorn, P. Wolinski, G. Magyarfalvi, S. Saebo, T. Janowski, and P. Pulay, J. Comput. Chem. 30, 317 (2009).
  • J.R. Hammond, K. Kowalski, and W.A. De Jong, J. Chem. Phys. 127, 144105 (2007).
  • K. Kowalski, J.R. Hammond, W.A. De Jong, and A.J. Sadlej, J. Chem. Phys. 129, 226101 (2008).
  • V.F. Lotrich, J.M. Ponton, A.S. Perera, E. Deumens, R.J. Bartlett, and B.A. Sanders, Mol. Phys. 108, 3323 (2010).
  • E. Deumens, V.F. Lotrich, A. Perera, M.J. Ponton, B.A. Sanders, and R.J. Bartlett, Wiley Interdisciplinary Rev. Comput. Mol. Sci. 1, 895 (2011).
  • N. Flocke and V. Lotrich, J. Comput. Chem. 29, 2722 (2008).
  • P. Verma, S.A. Perera, and J.A. Morales, J. Chem. Phys. 139, 174103 (2013).
  • P. Verma, A. Perera, and J.A. Morales, J. Chem. Phys. (2015) (in preparation).
  • K.D. Bonin and V.V. Kresin, Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters (World Scientific, Singapore, 1997).
  • G. Maroulis, Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters (IOS Press, Amsterdam, 2006).
  • R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, The International Series of Monographs on Chemistry (Oxford University Press, New York, 1989).
  • M.J. Packer, E.K. Dalskov, S.P.A. Sauer, and J. Oddershede, Theor. Chim. Acta 89, 323 (1994).
  • S.P.A. Sauer and J. Oddershede, Int. J. Quantum Chem. 50, 317 (1994).
  • E.K. Dalskov and S.P.A. Sauer, J. Phys. Chem. A 102, 5269 (1998).
  • B. Champagne, D.H. Mosley, and J.-M. Andre, J. Chem. Phys. 100, 2034 (1993).
  • M. Ferrero, M. Rerat, B. Kirtman, and R. Dovesi, J. Chem. Phys. 129, 244110 (2008).
  • B. Champagne and B. Kirtman, Int. J. Quantum Chem. 109, 3103 (2009).
  • J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 99, 5178 (1993).
  • P.B. Rozyczko, A. Perera, M. Nooijen, and R.J. Bartlett, J. Chem. Phys. 107, 6736 (1997).
  • H.J. Monkhorst, Int. J. Quantum Chem. S11, 421 (1977).
  • E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983).
  • H. Koch and P. Jorgensen, J. Chem. Phys. 93, 3333 (1990).
  • T.B. Pedersen and H. Koch, J. Chem. Phys. 106, 8059 (1997).
  • I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory, Cambridge Molecular Science (Cambridge University Press, New York, 2009).
  • J. Arponen, Ann. Phys. 151, 311 (1983).
  • E.A. Salter, G.W. Trucks, and R.J. Bartlett, J. Chem. Phys. 90, 1752 (1989).
  • G. Fitzgerald, R.J. Harrison, and R.J. Bartlett, J. Chem. Phys. 85, 5143 (1986).
  • L. Adamowicz, W.D. Laidig, and R.J. Bartlett, Int. J. Quantum Chem. 26, 245 (1984).
  • A. Perera, M. Nooijen, and R.J. Bartlett, J. Chem. Phys. 104, 3290 (1996).
  • J. Gauss, J. Chem. Phys. 99, 3629 (1993).
  • A. Hinchliffe and H.J. Soscun Machadao, J. Mol. Struct. (Theochem) 312, 57 (1994).
  • Y. Alvarado, P. Labarca, N. Cubilln, E. Osorio, and A. Karam, Zeitschrift fur Naturforschung A J. Phys. Sci. 58, 68 (2003).
  • J. Schuyer, L. Blom, and D.W. van Krevelen, Trans. Faraday Soc. 49, 1391 (1953).
  • M.T. Zhao, B.P. Singh, and P.N. Prasad, J. Chem. Phys. 89, 5535 (1988).
  • B. Champagne, E. Botek, O. Quinet, M. Nakano, R. Kishi, T. Nitta, and K. Yamaguchi, Chem. Phys. Lett. 407, 372 (2005).
  • R. Kishi, S. Bonness, K. Yoneda, H. Takahashi, M. Nakano, E. Botek, B. Champagne, T. Kubo, K. Kamada, K. Ohta, and T. Tsunesa, J. Chem. Phys. 132, 094107 (2010).
  • J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  • Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004).
  • A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
  • A.J. Sadlej, Czech. Chem. Commun. 53, 1995 (1988).
  • J.R. Hammond, N. Govind, K. Kowalski, J. Autschbach, and S.S. Xantheas, J. Chem. Phys. 131, 214103 (2009).
  • J.T.H. Dunning, J. Chem. Phys. 90, 1007 (1989).
  • L.T. Cheng, W. Tam, S. Stevenson, G. Meredith, G. Rikkne, and S. Marder, J. Chem. Phys. 95, 10631 (1991).
  • K. Singer and A. Garito, J. Chem. Phys. 75, 3572 (1981).
  • L. Onsanger, J. Am. Chem. Soc. 58, 1486 (1936).
  • Y. Alvarado, N. Cubilln, M. Leal, P. Labarca, E. Michelena, and Y. Marrero Ponce, J. Solution Chem. 36, 1139 (2007).
  • K.J. Miller, J. Am. Chem. Soc. 112, 8533 (1990).
  • C.G. Le Fèvre, R.J.W. Le Fèvre, B. Purnachandra Rao, and A.J. Williams, J. Chem. Soc. 123, (1960). http://pubs.rsc.org/en/Content/ArticleLanding/1960/ JR/JR9600000123#!divAbstract
  • S. Batsanov, Refractometry and Chemical Structure (Consultants Bureau, New York, 1961).

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.