A new efficient approach to the direct restricted active space self-consistent field method
| Data(s) |
21/03/2011
|
|---|---|
| Resumo |
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 |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Algorismes #Camp autoconsistent, Teoria del #Física nuclear #Algorithms #Nuclear physics #Self-consistent field theory |
| Tipo |
info:eu-repo/semantics/article |
