A constant denominator perturbation theory for molecular energy
β Scribed by John M. Cullen; Michael C. Zerner
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 862 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A constantβdenominator perturbation formalism is developed employing a basis of circulant orbitals and a projected MΓΈllerβPlesset partitioning of the Hamiltonian operator. A formal justification for the classical UnsΓΆld approximation is thereby provided. A calculation of correlation ene
## Abstract In this paper a multireference constant denominator perturbation theory (CDPT) is developed to reduce incomplete basis set errors arising when solving the SchrΓΆdinger equation with a finite basis set. The advantage of this method is that very few basis functions are needed, and all calc
## Abstract Consideration is given to the problem of interactions between molecular systems (magnetic couplings being neglected) by highlighting the fact that the main difficulty of a perturbation theory that takes into account the exchange effects, resides in the differentiated symmetry of the unp