@article { ISI:000306111900003,
	title = {Extended coupled cluster for Raman and infrared spectra of small molecules},
	journal = {Chemical Physics},
	volume = {403},
	year = {2012},
	month = {JUL},
	pages = {25-32},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>In this paper we study the harmonic vibrational frequencies, infrared (IR) intensities, Raman intensities and depolarization ratio using extended coupled cluster method. Raman and IR intensities are mixed derivatives of energy with respect to the electric field and geometric perturbation whereas vibrational frequencies are derivatives of energy with respect to geometry. We use semi-numerical approach to obtain these derivatives. We have studied the effect of electron correlation and basis set for the above properties. We compare our results with non-variational coupled cluster and experimental values, wherever available. We have studied HF, BH, CH+, CO and H2CO molecules in different basis sets. For HF molecule, benchmarking is done with full CI values and basis set convergence is studied for this molecule. Effect of triples is studied for all the molecules. (C) 2012 Elsevier B.V. All rights reserved.</p>},
	keywords = {Extended coupled cluster, IR and Raman spectroscopy, Mixed derivatives},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2012.04.017},
	author = {Joshi, Sayali P. and Dutta, Achintya Kumar and Pal, Sourav and Vaval, Nayana}
}
@article { ISI:000342545900037,
	title = {Extended coupled cluster method for potential energy surface: a decoupled approach},
	journal = {Chemical Physics Letters},
	volume = {612},
	year = {2014},
	month = {SEP},
	pages = {209-213},
	publisher = {ELSEVIER SCIENCE BV},
	type = {Article},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>Extended coupled cluster (ECC) method has been implemented extensively for the calculation of molecular properties. In this Letter we report the potential energy surface (PES) study using coupled and a decoupled approximation of ECC. HF, N-2 and C-2 are studied as test systems. N-2 and C-2 being doubly and triply bonded, are considered to be interesting systems for PES study. We compare our results with full CI (FCI) results wherever available. Decoupled approach within ECC framework shows good convergence for all the molecules. (C) 2014 Elsevier B.V. All rights reserved.</p>},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2014.08.016},
	author = {Joshi, Sayali P. and Vaval, Nayana}
}
