An implementation of the damped linear response function, or complex polarization propagator, using the algebraic-diagrammatic construction (ADC) scheme has been developed and utilized for the calculation of electric-dipole polarizabilities and C6 dispersion coefficients. Four noble gases (He, Ne, Ar, and Kr), five n-alkanes (methane, ethane, propane, butane, and pentane), three carbonyls (formaldehyde, acetaldehyde, and acetone), and three unsaturated hydrocarbons (ethene, acetylene, and benzene) have been treated with the hierarchical set of models ADC(2), ADC(2)-x, and ADC(3/2), and comparison has been made to results obtained with damped linear response Hartree–Fock (HF) and coupled cluster singles and doubles (CCSD) theory as well as high-quality experimental estimates via the dipole oscillator strength distribution approach. This study marks the first ADC calculations of C6 dispersion coefficients and the first ADC(3/2) calculations of static polarizabilities. Results at CCSD and ADC(3/2) levels of theory are shown to be of similar quality, with electron correlation effects increasing the molecular property values for all calculations except CCSD considerations of ethene and acetylene (attributed to an overestimation of bond electron density at HF level of theory). The discrepancies between CCSD and ADC(3/2) are partially due to ADC overestimating anisotropies, and discrepancies with respect to experimental values are partially due to the lack of zero-point vibrational effects in the present study.
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7 March 2017
Research Article|
March 01 2017
Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
Thomas Fransson
;
Thomas Fransson
1Stanford PULSE Institute,
SLAC National Accelerator Laboratory
, Menlo Park, California 94025, USA
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Dirk R. Rehn;
Dirk R. Rehn
2Department of Theoretical Chemistry and Biology, School of Biotechnology,
Royal Institute of Technology
, SE-10691 Stockholm, Sweden
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Andreas Dreuw;
Andreas Dreuw
3Interdisciplinary Center for Scientific Computing,
University of Heidelberg
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
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Patrick Norman
Patrick Norman
2Department of Theoretical Chemistry and Biology, School of Biotechnology,
Royal Institute of Technology
, SE-10691 Stockholm, Sweden
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J. Chem. Phys. 146, 094301 (2017)
Article history
Received:
November 30 2016
Accepted:
February 08 2017
Citation
Thomas Fransson, Dirk R. Rehn, Andreas Dreuw, Patrick Norman; Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator. J. Chem. Phys. 7 March 2017; 146 (9): 094301. https://doi.org/10.1063/1.4977039
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