The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Construction (ADC) scheme for the polarization propagator for describing environmental effects on electronically excited states is presented. Two different ways of interfacing and expressing the so-called embedding operator are introduced. The resulting excited states are compared with supermolecular calculations of the total system at the ADC(2) level of theory. Molecular test systems were chosen to investigate molecule–environment interactions of varying strength from dispersion interaction up to multiple hydrogen bonds. The overall difference between the supermolecular and the FDE-ADC calculations in excitation energies is lower than 0.09 eV (max) and 0.032 eV in average, which is well below the intrinsic error of the ADC(2) method itself.
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28 May 2016
Research Article|
May 24 2016
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
Stefan Prager;
Stefan Prager
a)
1Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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Alexander Zech;
Alexander Zech
b)
2Dèpartement de Chimie Physique,
Université de Genève
, 30 Quai Ernest-Ansermet, 1211 Genève 4, Switzerland
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Francesco Aquilante;
Francesco Aquilante
c)
3Dipartimento di Chimica “G. Ciamician,”
Università di Bologna
, Via Selmi 2, 40126 Bologna, Italy
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Andreas Dreuw;
Andreas Dreuw
d)
1Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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Tomasz A. Wesolowski
Tomasz A. Wesolowski
e)
2Dèpartement de Chimie Physique,
Université de Genève
, 30 Quai Ernest-Ansermet, 1211 Genève 4, Switzerland
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]
e)
Electronic mail: [email protected]
J. Chem. Phys. 144, 204103 (2016)
Article history
Received:
February 24 2016
Accepted:
April 25 2016
Citation
Stefan Prager, Alexander Zech, Francesco Aquilante, Andreas Dreuw, Tomasz A. Wesolowski; First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order. J. Chem. Phys. 28 May 2016; 144 (20): 204103. https://doi.org/10.1063/1.4948741
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