01519nas a2200181   4500008004100000022001400041245007600055210006900131260007100200300001400271490000800285520085200293100001701145700002201162700002701184700001601211856011001227       2016                        eng d  a1089-563900aElectron detachment and subsequent structural changes of water clusters0 aElectron detachment and subsequent structural changes of water c  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcFEB  a1065-10730 v1203 a<p>A cost-effective equation of motion coupled cluster method, EOMIP-CCSD(2), is used to investigate vertical and adiabatic ionization potential as well as ionization-induced structural changes of water clusters and compared with CCSD(T), CASPT2, and MP2 methods. The moderate N-5 scaling and low storage requirement yields EOMIP-CCSD (2) calculation feasible even for reasonably large molecules and clusters with accuracy comparable to CCSD(T) method at much cheaper computational cost. Our calculations shed light on the authenticity of EOMIP-CCSD(2) results and establish a reliable method to study of ionization energy of molecular clusters. We have further investigated the performance of several classes of DFT functionals for ionization energies of water clusters to benchmark the results and to get a reliable functionals for the same.</p>1 aDas, Susanta1 aSengupta, Turbasu1 aDutta, Achintya, Kumar1 aPal, Sourav  uhttps://library.ncl.res.in/content/electron-detachment-and-subsequent-structural-changes-water-clusters-0