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research article

"Gold standard" coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach

Rahalkar, Anuja P.
•
Mishra, Brijesh K.
•
Ramanathan, V.
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2011
Theoretical Chemistry Accounts

Due to high scaling order of MP2 and CCSD(T) methods, it is either difficult or at times even impossible to treat even moderately sized molecular systems with elaborate basis sets such as aug-cc-pVXZ (X = D, T, Q). In the present work, several structures of acetylene pentamers and hexamers are explored at MP2 and CCSD(T) levels of theory as prototypical examples of clusters bound by CH center dot center dot center dot pi interactions. To enable this investigation, fragment-based method Molecular Tailoring Approach (MTA) is employed. It is shown that these acetylene assemblies can be treated with substantial reduction in computational resources and time, yet retaining a sub-millihartree accuracy in the energy. Further, using standard extrapolation methodologies, stabilization energies at the complete basis set limit of the acetylene clusters under consideration are determined at MP2 and CCSD(T) levels of theory. To test out the feasibility of treating a large cluster at MP2 level, a demonstrative calculation on a dodecamer of acetylene is reported.

  • Details
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Type
research article
DOI
10.1007/s00214-011-1029-2
Web of Science ID

WOS:000297361200036

Author(s)
Rahalkar, Anuja P.
Mishra, Brijesh K.
Ramanathan, V.
Gadre, Shridhar R.
Date Issued

2011

Published in
Theoretical Chemistry Accounts
Volume

130

Start page

491

End page

500

Subjects

Moller-Plesset second-order perturbation (MP2) theory

•

Coupled-cluster with single and double and perturbative triple excitations (CCSD(T))

•

Acetylene

•

Molecular clusters

•

Complete basis set

•

Molecular tailoring approach (MTA)

•

Ab-Initio Calculations

•

Orbital Method

•

Density Functionals

•

Interaction Energy

•

Quantum-Chemistry

•

Pi-Systems

•

Complexes

•

Stabilities

•

Geometries

•

Nanotubes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IIE  
Available on Infoscience
December 29, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/76189
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