Density of states for complex molecules
โ Scribed by Kusnezov, Dimitri
- Book ID
- 121316286
- Publisher
- The American Physical Society
- Year
- 1994
- Tongue
- English
- Weight
- 177 KB
- Volume
- 50
- Category
- Article
- ISSN
- 1050-2947
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
Crude estimations of the densities of states of different symmetry types are made on the basis of the ratio of fundamental frequencies. The theoretical calculation is based on the generating function approach developed recently for this kind of problem. The behavior of the regular and oscillatory pa