01387nas a2200217   4500008004100000022001400041245009600055210006900151260009200220300001400312490000800326520050700334653003200841653001800873653004700891653002600938653002500964100002700989700002701016856012601043       2014                        eng d  a0026-897600aExcited state geometry optimisation using fock-space multi-reference coupled cluster method0 aExcited state geometry optimisation using fockspace multireferen  a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcNOV  a2884-28910 v1123 a<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>10aadiabatic excitation energy10aexcited state10aFock-space multi-reference coupled cluster10ageometry optimisation10anumerical derivative1 aDutta, Achintya, Kumar1 aBhattacharya, Sumantra  uhttps://library.ncl.res.in/content/excited-state-geometry-optimisation-using-fock-space-multi-reference-coupled-cluster-0