Excited state geometry optimisation using Fock-space multi-reference coupled cluster method |
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| Authors: | Achintya Kumar Dutta |
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| Affiliation: | Physical Chemistry Division, National Chemical Laboratory (CSIR), Pune, India |
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| 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 (O3) 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. |
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| Keywords: | excited state Fock-space multi-reference coupled cluster numerical derivative geometry optimisation adiabatic excitation energy |
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