| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374344 | Chemical Physics | 2012 | 15 Pages |
Abstract
⺠We present a benchmark study of Mukherjee's multireference coupled-cluster method. ⺠We determine molecular equilibrium structures and adiabatic excitation energies. ⺠Molecules as large as naphthalene are investigated using analytic gradients. ⺠We compare the results to those obtained using other coupled-cluster methods. ⺠The size of the active space is shown to play a crucial role.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Thomas-C. Jagau, Jürgen Gauss,