@article {46959,
	title = {Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method},
	journal = {Molecular Physics},
	volume = {118},
	year = {2020},
	month = {AUG },
	type = {Article},
	abstract = {<p>We have studied the shape resonance of excited states of sulphur dioxide (SO2) anion by using the correlated independent particle Fock space multi-reference coupled cluster (CAP-CIP-FSMRCCSD) method augmented by complex absorption potential. These resonant states have been trapped experimentally in recent years by electron collision. In particular, we have investigated e(-)-SO2 scattering and computed the negative-ion resonance states of the anion responsible for the two resonances around 4.45 and 6.56 eV and compared the results with the existing experimental observations. From the computational results using the CAP-CIP-FSMRCCSD method, it has been observed that both the resonances near 4.45 and 6.56 eV result from A(1) symmetries. [GRAPHICS] .</p>
},
	keywords = {CAP augmented correlated independent particle (CAP-CIP-FSMRCCSD), complex absorption potential (CAP), coupled cluster, Fock space multireference coupled cluster (FSMRCCSD), shape resonance},
	issn = {0026-8976},
	doi = {10.1080/00268976.2020.1726521, Early Access Date = FEB 2020},
	author = {Basumallick, Suhita and Bhattacharya, Sumantra and Jana, Irina and Vaval, Nayana and Pal, Sourav}
}
@article {47358,
	title = {Resonance study: effect of partial triples excitation using complex absorbing potential-based Fock-space multi-reference coupled cluster},
	journal = {International Journal of Quantum Chemistry},
	volume = {121},
	year = {2021},
	month = {SEP},
	pages = {e26738},
	type = {Article; Early Access},
	abstract = {<p>Resonances are metastable states with finite lifetime. They play important role in physics, chemistry and biology. The theoretical calculation of resonance state is a challenging problem. In this paper we have studied the shape resonance of Be, Mg, N-2 and CO. We have used correlated independent particle approximation to the Fock space multi-reference coupled cluster singles-doubles with third-order triples (CAP-CIP-FSMRCCSD(T)) method augmented by complex absorption potential. The resonance energy and decay widths are obtained by solving a non-Hermitian eigen-value problem within FSMRCC framework. The effects of the lowest order triples on the resonance energy and decay are studied.</p>},
	keywords = {complex absorbing potential, electron affinity, Fock\&\#8208, negative ion resonance, partial triples, space MRCC},
	issn = {0020-7608},
	doi = {10.1002/qua.26738, Early Access Date = MAY 2021},
	author = {Jana, Irina and Basumallick, Suhita and Pal, Sourav and Vaval, Nayana}
}
