The modification of the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator using ground-state coupled-cluster (CC) instead of Møller–Plesset (MP) amplitudes, referred to as CC-ADC, is extended to the calculation of molecular properties, in particular, dipole polarizabilities. Furthermore, in addition to CC with double excitations (CCD), CC with single and double excitations (CCSD) amplitudes can be used, also in the second-order transition moments of the ADC(3/2) method. In the second-order CC-ADC(2) variants, the MP correlation coefficients occurring in ADC are replaced by either CCD or CCSD amplitudes, while in the F/CC-ADC(2) and F/CC-ADC(3/2) variants, they are replaced only in the second-order modified transition moments. These newly implemented variants are used to calculate the static dipole polarizability of several small- to medium-sized molecules, and the results are compared to the ones obtained by full configuration interaction or experiment. It is shown that the results are consistently improved by the use of CC amplitudes, in particular, for aromatic systems such as benzene or pyridine, which have proven to be difficult cases for standard ADC approaches. In this case, the second-order CC-ADC(2) and F/CC-ADC(2) variants yield significantly better results than the standard third-order ADC(3/2) method, at a computational cost amounting to only about 1% of the latter.
Skip Nav Destination
Article navigation
7 May 2019
Research Article|
May 01 2019
Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
Manuel Hodecker
;
Manuel Hodecker
1
Interdisciplinary Center for Scientific Computing (IWR), Ruprecht–Karls University Heidelberg
, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
Search for other works by this author on:
Dirk R. Rehn
;
Dirk R. Rehn
1
Interdisciplinary Center for Scientific Computing (IWR), Ruprecht–Karls University Heidelberg
, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
2
Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology
, Roslagstullsbacken 15, S-10691 Stockholm, Sweden
Search for other works by this author on:
Patrick Norman
;
Patrick Norman
2
Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology
, Roslagstullsbacken 15, S-10691 Stockholm, Sweden
Search for other works by this author on:
Andreas Dreuw
Andreas Dreuw
a)
1
Interdisciplinary Center for Scientific Computing (IWR), Ruprecht–Karls University Heidelberg
, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
Search for other works by this author on:
a)
Electronic mail: [email protected]
J. Chem. Phys. 150, 174105 (2019)
Article history
Received:
November 15 2018
Accepted:
April 07 2019
Connected Content
Citation
Manuel Hodecker, Dirk R. Rehn, Patrick Norman, Andreas Dreuw; Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities. J. Chem. Phys. 7 May 2019; 150 (17): 174105. https://doi.org/10.1063/1.5081665
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
J. Chem. Phys. (March 2017)
Complex excited state polarizabilities in the ADC/ISR framework
J. Chem. Phys. (August 2020)
Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
J. Chem. Phys. (July 2023)