A combined density functional and configuration interaction method
โ Scribed by A. Savin
- Book ID
- 104582451
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 618 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The recently proposed stochastic diagonalization method is applied to the ab initio quantum chemistry configuration interaction problem. In this context it can be viewed as a multi-reference CI method with dynamic selection of important configurations. The method is compared with other methods and t
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
A new method is developed to study nonlinear dynamics of molecular liquids. It is a time dependent density functional method for the interaction site model. The nonlinear Ltmgevin theory provides the formulation of the method. An approximation is introduced to calculate the reversible term.