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Perturbative corrections to basis incompleteness in molecular SCF calculations

✍ Scribed by Carl S. Ewig; Lidia Smentek-Mielczarek; B. Andes Hess

Publisher
Springer
Year
1989
Tongue
English
Weight
664 KB
Volume
75
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Incomplete basis set problem. IV. Pertur
Incomplete basis set problem. IV. Perturbative corrections to pair energies
✍ Keith McDowell πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 405 KB

## Abstract A partitioning of the molecular Hamiltonian into the occupied and virtual orbital spaces and their orthogonal complement is introduced and used to develop a perturbation expansion of the exact ground‐state energy relative to the Hartree–Fock energy computed using an incomplete basis set