| タイトル | Comparison of coupled-cluster methods which include the effects of connected triple excitations |
| 著者（英） | Scuseria, Gustavo E.; Lee, Timothy J. |
| 著者所属（英） | NASA Ames Research Center|Rice Univ. |
| 発行日 | 1990-10-15 |
| 言語 | eng |
| 内容記述 | The 'coupled cluster single, double, and triple' (CCSDT) excitation model has been used to ascertain electron correlation energies for 14 different molecules representing a variety of chemical bonds, in conjunction with several methods of this type 'CCSDT-x', which include only an approximate treatment of connected triple excitations; these methods encompass CCSDT-1a, -1b, -2, -3, and -4, as well as the novel CCSD(T). While all methods treat the effects of connected triple excitations iteratively, CCSD(T) approaches then perturbationally. For the 14 molecules considered, the CCSD(T) method's average error relative to CCSDT is substantially lower than any of the CCSDT-x methods. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 91A12863 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/352130 |
|
