@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 = {
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.
}, 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} }