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Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 21, article id 211102Article in journal (Refereed) Published
Abstract [en]

We present a reduced-space algorithm for solving the complex (damped) linear response equations required to compute the complex linear response function for the hierarchy of methods: coupled cluster singles, coupled cluster singles and iterative approximate doubles, and coupled cluster singles and doubles. The solver is the keystone element for the development of damped coupled cluster response methods for linear and nonlinear effects in resonant frequency regions. © 2013 AIP Publishing LLC.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013. Vol. 139, no 21, article id 211102
Keywords [en]
Algorithm for solving, Coupled clusters, Coupled-cluster singles, Coupled-cluster singles and doubles, Linear response, Linear response functions, Nonlinear effect, Response theory, Algorithms, Cluster analysis, Natural frequencies, Numerical methods, Iterative methods
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198730DOI: 10.1063/1.4840275ISI: 000328636400002Scopus ID: 2-s2.0-84903369119OAI: oai:DiVA.org:kth-198730DiVA, id: diva2:1059102
Note

References: Olsen, J., Jørgensen, P., (1985) J. Chem. Phys., 82, p. 3235. , 10.1063/1.448223; Helgaker, T., Coriani, S., Kristensen, K., Jørgensen, P., Olsen, J., Ruud, K., (2012) Chem. Rev., 112, p. 543. , 10.1021/cr2002239; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., (2001) J. Chem. Phys., 115, p. 10323. , 10.1063/1.1415081; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103. , 10.1063/1.2107627; Norman, P., (2011) Phys. Chem. Chem. Phys., 13, p. 20519. , 10.1039/c1cp21951k; Jensen, L., Autschbach, J., Schatz, G., (2005) J. Chem. Phys., 122, p. 224115. , 10.1063/1.1929740; Kristensen, K., Kauczor, J., Kjærgaard, T., Jørgensen, P., (2009) J. Chem. Phys., 131, p. 044112. , 10.1063/1.3173828; Kauczor, J., Jørgensen, P., Norman, P., (2011) J. Chem. Theory Comput., 7, p. 1610. , 10.1021/ct100729t; Ahrén, M., Selegård, L., Söderlind, F., Linares, M., Kauczor, J., Norman, P., Käll, P.-O., Uvdal, K., (2012) J. Nanopart. Res., 14, p. 1006. , 10.1007/s11051-012-1006-2; Kauczor, J., Norman, P., Saidi, W.A., (2013) J. Chem. Phys., 138, p. 114107. , 10.1063/1.4795158; Fahleson, T., Kauczor, J., Norman, P., Coriani, S., (2013) Mol. Phys., 111, p. 1401. , 10.1080/00268976.2013.779394; Christiansen, O., Hättig, C., Jørgensen, P., (1998) Int. J. Quantum Chem., 68, p. 1. , 10.1002/(SICI)1097-461X (1998)68:13.0.CO;2-Z; Pedersen, T.B., Koch, H., (1998) J. Chem. Phys., 108, p. 5194. , 10.1063/1.475956; Coriani, S., Christiansen, O., Fransson, T., Norman, P., (2012) Phys. Rev. A, 85, p. 022507. , 10.1103/PhysRevA.85.022507; Coriani, S., Fransson, T., Christiansen, O., Norman, P., (2012) J. Chem. Theory Comput., 8 (5), p. 1616. , 10.1021/ct200919e; Cukras, J., Coriani, S., Decleva, P., Christiansen, O., Norman, P., (2013) J. Chem. Phys., 139, p. 094103. , 10.1063/1.4819126; Fransson, T., Coriani, S., Christiansen, O., Norman, P., (2013) J. Chem. Phys., 138, p. 124311. , 10.1063/1.4795835; Thomsen, B., Hansen, M., Seidler, P., Christiansen, O., (2012) J. Chem. Phys., 136, p. 124101. , 10.1063/1.3690065; Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Ågren, H., The Dalton quantum chemistry program system WIREs Comput. Mol. Sci., , (published online). 10.1002/wcms.1172; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153; Woon, D.E., Dunning, T.H., (1994) J. Chem. Phys., 100, p. 2975. , 10.1063/1.466439; Woon, D.E., Dunning, T.H., (1995) J. Chem. Phys., 103, p. 4572. , 10.1063/1.470645; Kaufmann, K., Baumeister, W., Jungen, M., (1989) J. Phys. B: At. Mol. Opt. Phys., 22, p. 2223. , 10.1088/0953-4075/22/14/007. QC 20170118

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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