Ítem
|
Klene, Michael
Robb, Michael A. Blancafort San José, Lluís Frisch, Michael J. |
|
| An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole | |
| http://hdl.handle.net/2072/116490 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
|
Algorismes
Camp autoconsistent, Teoria del Física nuclear Algorithms Nuclear physics Self-consistent field theory |
|
| A new efficient approach to the direct restricted active space self-consistent field method | |
| info:eu-repo/semantics/article | |
| Recercat |
