@article { ISI:000345272700002,
	title = {Excited state geometry optimisation using fock-space multi-reference coupled cluster method},
	journal = {Molecular Physics},
	volume = {112},
	number = {22},
	year = {2014},
	month = {NOV},
	pages = {2884-2891},
	publisher = {TAYLOR \& FRANCIS LTD},
	type = {Article},
	address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
	abstract = {<p>The Fock-space multi-reference coupled cluster method is used for the geometry optimisation of the low-lying excited states of the molecules. Molecular geometries of the carbon monohydride cation (CH)(+), water (H2O), ozone (O-3) and formaldehyde (HCHO) in their low-lying excited states are optimised. Excited state gradients are calculated using finite field multi-reference coupled cluster method. We compare our results with other theoretical and/or experimental results, wherever available.</p>},
	keywords = {adiabatic excitation energy, excited state, Fock-space multi-reference coupled cluster, geometry optimisation, numerical derivative},
	issn = {0026-8976},
	doi = {10.1080/00268976.2014.915997},
	author = {Dutta, Achintya Kumar and Bhattacharya, Sumantra}
}
@article {44174,
	title = {Resolution of the identity and cholesky representation of EOM-MP2 approximation: implementation, accuracy and efficiency},
	journal = {Journal of Chemical Sciences},
	volume = {129},
	year = {2017},
	month = {OCT},
	pages = {1611-1626},
	type = {Article},
	abstract = {We present a Resolution of Identity and Cholesky Decomposition Based Implementation of EOM-MP2 approximation. The RI and CD based EOM-MP2 shows significant speed-up and less storage requirement than the conventional canonical version and can be applied to very large systems. The new algorithm used for this implementation eliminates the most storage requiring four-index quantities resulting in the decrease of storage requirement, reduction in I/O penalties and improved parallel performance, at the expense of more floating point operations. Therefore, the speed-up compared to conventional EOM-MP2 method is more prominent in case of EA, EE and SF case where the storage bottleneck is significant than the EOM-IP-MP2 method, where the storage requirement is significantly less. However, the RI/CD based EOM-IP-MP2 can be coupled with frozen natural orbitals to gain further speed-up.},
	keywords = {CC, CD, Cholesky decomposition, EA, EE, electron attachment, electron correlation, EOM, equation-of-motion, excited state, ionization, IP, MP2, Resolution-of-identity, RI, SF, spinflip},
	issn = {0974-3626},
	doi = {10.1007/s12039-017-1378-z},
	author = {Kumar, Dinesh and Dutta, Achintya Kumar and Manohar, Prashant Uday}
}
