@article { ISI:000346662700009,
	title = {Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method},
	journal = {Journal of Chemical Physics},
	volume = {141},
	number = {23},
	year = {2014},
	month = {DEC},
	pages = {Article No. 234108},
	publisher = {AMER INST PHYSICS},
	address = {1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA},
	abstract = {<p>Electronically excited atom or molecule in an environment can relax via transferring its excess energy to the neighboring atoms or molecules. The process is called Interatomic or Intermolecular coulombic decay (ICD). The ICD is a fast decay process in environment. Generally, the ICD mechanism predominates in weakly bound clusters. In this paper, we have applied the complex absorbing potential approach/equation-of-motion coupled cluster (CAP/EOMCCSD) method which is a combination of CAP and EOMCC approach to study the lifetime of ICD at various geometries of the molecules. We have applied this method to calculate the lifetime of ICD in Ne-X; X = Ne, Mg, Ar, systems. We compare our results with other theoretical and experimental results available in literature. (C) 2014 AIP Publishing LLC.</p>},
	issn = {0021-9606},
	doi = {10.1063/1.4903827},
	author = {Ghosh, Aryya and Vaval, Nayana}
}
@article { ISI:000334168400024,
	title = {Ground state of naphthyl cation: singlet or triplet?},
	journal = {Journal of Chemical Physics},
	volume = {140},
	number = {11},
	year = {2014},
	month = {MAR},
	pages = {114312},
	publisher = {AMER INST PHYSICS},
	address = {1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA},
	abstract = {<p>We present a benchmark theoretical investigation on the electronic structure and singlet- triplet(ST) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the naphthyl cations are singlet, contrary to the results obtained by DFT/B3LYP calculations reported in previous theoretical studies. However, the triplet states obtained in the two structural isomers of naphthyl cation are completely different. The triplet state in 1-naphthyl cation is (pi,sigma) type, whereas in 2-naphthyl cation it is (pi,sigma) type, The S-T gaps in naphthyl cations and the relative stability ordering of the singlet and the triplet states are highly sensitive to the basis set quality as well as level of correlation, and demand for inclusion of perturbative triples in the coupled-cluster ansatz. (c) 2014 AIP Publishing LLC.</p>},
	issn = {0021-9606},
	doi = {10.1063/1.4868485},
	author = {Dutta, Achintya Kumar and Manohar, Prashant Uday and Vaval, Nayana and Pal, Sourav}
}
