𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Iterative natural orbitals for configuration interaction using perturbation theory

✍ 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.


πŸ“œ SIMILAR VOLUMES


Perturbation theory for configuration in
✍ W.H. Adams πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 361 KB

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 diagonalization for orbital op
✍ M. Piris; J. M. Ugalde πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 170 KB

## 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

Intermolecular and intramolecular intera
✍ P. Otto; J. Ladik πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 776 KB

## 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__ Hartree–Fock calculation. For the rota

Iterative calculation by perturbation of
✍ B. Huron; P. Rancurel πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 544 KB

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