A zerotb order hamiltonian is given for configuration interaction nravefunctions constructed from orbitals which may be open shell Hartree-Fock orbitals, multiconfiguration eelf consistent fieId orbitaIs, or eome other kind of orbitals which are eigenfunctions of a common one-electron hamiltonian. T
Iterative natural orbitals for configuration interaction using perturbation theory
β Scribed by Jawed A. Jafri; Jerry L. Whitten
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 498 KB
- Volume
- 44
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A challenging task in natural orbital functional theory is to find an efficient procedure for doing orbital optimization. Procedures based on diagonalization techniques have confirmed its practical value since the resulting orbitals are automatically orthogonal. In this work, a new proc
## Abstract We have applied the __ab initio__ formulation of the perturbative configuration interaction using localized orbitals (PCILO) method up to third order to calculate intermolecular and intramolecular interaction energies going beyond the __ab initio__ HartreeβFock calculation. For the rota
For the lowest energy 5t;ltes of tite hi@ molecule, zero-order nlulriconf~~~r3tiOn~ Wavefunctions are corisrrtlcted by sn iterative process, the remaining configuration interaction being treated by ;I Rayleigh-Schrijdinger second-order perturbation. The c&Mated energies compare welt with the experi