Excited state geometry optimisation using fock-space multi-reference coupled cluster method
| Title | Excited state geometry optimisation using fock-space multi-reference coupled cluster method |
| Publication Type | Journal Article |
| Year of Publication | 2014 |
| Authors | Dutta, AKumar, Bhattacharya, S |
| Journal | Molecular Physics |
| Volume | 112 |
| Issue | 22 |
| Pagination | 2884-2891 |
| Date Published | NOV |
| Type of Article | Article |
| ISSN | 0026-8976 |
| Keywords | adiabatic excitation energy, excited state, Fock-space multi-reference coupled cluster, geometry optimisation, numerical derivative |
| 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. |
| DOI | 10.1080/00268976.2014.915997 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.91 |
Divison category:
Physical and Materials Chemistry