Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule
The algorithm for evaluating the elements of the spin-adapted reduced Hamiltonian (2-SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is...
Guardado en:
| Autores principales: | Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v65_n2_p97_Valdemoro |
| Aporte de: |
Ejemplares similares
-
Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule
por: Bochicchio, Roberto Carlos
Publicado: (1997) -
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene
por: Valdemoro, C., et al. -
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene
por: Bochicchio, Roberto Carlos
Publicado: (1997) -
Hubbard Hamiltonian for the hydrogen molecule
Publicado: (2007) -
Hubbard Hamiltonian for the hydrogen molecule
por: Chiappe, G., et al.