𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effective hamiltonians and orbital optimization

✍ Scribed by R. McWeeny

Book ID
103017015
Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
427 KB
Volume
35
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Reduced hamiltonian orbitals. II. Optima
Reduced hamiltonian orbitals. II. Optimal orbital basis sets for the many-electron problem
✍ Ilyas Absar πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 562 KB

## Abstract Optimal orbital exponents are approximated by minimization of the reduced Hamiltonian orbital ground state energy. They appear to be as good as and are obtained at much less expense than the values derived by the usual SCF exponent optimization scheme. Partitioning of energy into 0‐ener

On the connection between semiempirical
On the connection between semiempirical molecular orbital theories and effective hamiltonians: A constrained variational point of view
✍ P. Khan; K. K. Das; S. P. Bhattacharyya πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 426 KB

## Abstract The idea of interpreting the semiempirical MO theories from a constrained variational point of view is explored. A density‐based approach is developed for calibrating the parameters of useful semiempirical Hamiltonians of molecular electronic structure theory. Results of some numerical