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  4. Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies
 
research article

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Baudin, Pablo  
•
Pawlowski, Filip
•
Bykov, Dmytro
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April 7, 2019
Journal Of Chemical Physics

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. We also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations. Published under license by AIP Publishing.

  • Details
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Type
research article
DOI
10.1063/1.5046935
Web of Science ID

WOS:000463658900013

Author(s)
Baudin, Pablo  
Pawlowski, Filip
Bykov, Dmytro
Liakh, Dmitry
Kristensen, Kasper
Olsen, Jeppe
Jorgensen, Poul
Date Issued

2019-04-07

Publisher

AMER INST PHYSICS

Published in
Journal Of Chemical Physics
Volume

150

Issue

13

Article Number

134110

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

configuration-interaction singles

•

polarization propagator

•

transition-probabilities

•

electronic-structure

•

response functions

•

excited-states

•

wave-function

•

basis-sets

•

3rd-order

•

model

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
June 18, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/157820
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