## Abstract An effective Hamiltonian for open‐shell molecular systems is constructed. The unrestricted Hartree–Fock orbitals are applied as a basis set of one‐particle functions. This effective Hamiltonian is determined as a simple product of the original total Hamiltonian and the spin annihilator.
Simple estimation of correlation effects in molecular systems with an open shell
✍ Scribed by G. E. Whyman; M. M. Mestechkin
- Book ID
- 112357538
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 361 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0040-5760
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📜 SIMILAR VOLUMES
## Abstract The coupled‐cluster variational‐like direct approach to the calculation of ionization and electron attachment energies and of excitation energies is applied to several π‐electron model systems, using the PPP Hamiltonian with various parametrizations. A simple approximation, which repres
Ab initio SCF and Cl calcuUions have shown that the most important factor in detcrmini~ the relative energies of conformational icomers in free radicals is the movement of electron densit> into the sin& occupied orbital. This is most favorable uhcn .m electron pair is situated trans to the radical s