000173370 001__ 173370
000173370 005__ 20180913061037.0
000173370 0247_ $$2doi$$a10.1007/s00214-011-1029-2
000173370 02470 $$2ISI$$a000297361200036
000173370 037__ $$aARTICLE
000173370 245__ $$a"Gold standard" coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
000173370 269__ $$a2011
000173370 260__ $$c2011
000173370 336__ $$aJournal Articles
000173370 520__ $$aDue 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.
000173370 6531_ $$aMoller-Plesset second-order perturbation (MP2) theory
000173370 6531_ $$aCoupled-cluster with single and double and perturbative triple excitations (CCSD(T))
000173370 6531_ $$aAcetylene
000173370 6531_ $$aMolecular clusters
000173370 6531_ $$aComplete basis set
000173370 6531_ $$aMolecular tailoring approach (MTA)
000173370 6531_ $$aAb-Initio Calculations
000173370 6531_ $$aOrbital Method
000173370 6531_ $$aDensity Functionals
000173370 6531_ $$aInteraction Energy
000173370 6531_ $$aQuantum-Chemistry
000173370 6531_ $$aPi-Systems
000173370 6531_ $$aComplexes
000173370 6531_ $$aStabilities
000173370 6531_ $$aGeometries
000173370 6531_ $$aNanotubes
000173370 700__ $$aRahalkar, Anuja P.$$uIndian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
000173370 700__ $$aMishra, Brijesh K.$$uSwiss Fed Inst Technol EPFL, Environm Chem Modeling Lab, Lausanne, Switzerland
000173370 700__ $$aRamanathan, V.$$uUniv Stuttgart, Inst Phys 3, D-70569 Stuttgart, Germany
000173370 700__ $$aGadre, Shridhar R.$$uIndian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
000173370 773__ $$j130$$q491-500$$tTheoretical Chemistry Accounts
000173370 909C0 $$0252432$$pIIE$$xU10265
000173370 909CO $$ooai:infoscience.tind.io:173370$$particle$$pENAC
000173370 937__ $$aEPFL-ARTICLE-173370
000173370 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000173370 980__ $$aARTICLE