01348nas a2200217   4500008004100000022001400041245011300055210006900168260007300237300001200310490000800322520046700330653003200797653004600829653005400875653002000929100001600949700001500965700001800980856013200998       2006                        eng d  a0301-010400aAnalytically continued fock space multi-reference coupled-cluster theory: application to the shape resonance0 aAnalytically continued fock space multireference coupledcluster   aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcOCT  a283-2890 v3293 a<p>The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e(-)-C2H4 and e(-)-Mg. (c) 2006 Elsevier B.V. All rights reserved.</p>10acomplex absorbing potential10acorrelated independent particle potential10aFock space multi-reference coupled-cluster theory10ashape resonance1 aPal, Sourav1 aSajeev, Y.1 aVaval, Nayana  uhttps://library.ncl.res.in/content/analytically-continued-fock-space-multi-reference-coupled-cluster-theory-application-shape-000551nas a2200133   4500008004100000245010200041210006900143260000800212300002300220490000800243100001800251700002600269856012200295       2007                        eng d00aAb initio lifetimes in the interatomic coulombic decay of neon clusters computed with propagators0 aAb initio lifetimes in the interatomic coulombic decay of neon c  cAPR  aArticle No. 1641100 v1261 aVaval, Nayana1 aCederbaum, Lorenz, S.  uhttps://library.ncl.res.in/content/ab-initio-lifetimes-interatomic-coulombic-decay-neon-clusters-computed-propagators01439nas a2200157   4500008004100000245009000041210006900131260000800200300001200208490001000220520088100230100001701111700001801128700001601146856011901162       2017                        eng d00aAuger decay rates of core hole states using equation of motion coupled cluster method0 aAuger decay rates of core hole states using equation of motion c  cJAN  a160-1640 v482  3 aThe recent development of Linac coherent light source high intense X-ray laser makes it possible to create double core ionization in the molecule. The generation of double core hole state and its decay is identified by Auger spectroscopy. The decay of this double core hole (DCH) states can be used as a powerful spectroscopic tool in chemical analysis. In the present work, we have implemented a promising approach, known as CAP-EOMCC method, which is a combination of complex absorbing potential (CAP) and equation -of-motion coupled cluster (EOMCC) approach to calculate the lifetime of single and double core hole states. We have applied this method to calculate the lifetime of the single core hole (K-LL) and double core hole (KK-KLL) states of CH4, NH3 and HF molecules. The predicted lifetime is found to be extremely short. (C) 2016 Elsevier B.V. All rights reserved.1 aGhosh, Aryya1 aVaval, Nayana1 aPal, Sourav  uhttps://library.ncl.res.in/content/auger-decay-rates-core-hole-states-using-equation-motion-coupled-cluster-method