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Universal perturbative explicitly correlated basis set incompleteness correction

✍ Scribed by Torheyden, Martin; Valeev, Edward F.

Book ID
120091702
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
372 KB
Volume
131
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Incomplete basis set problem. IV. Pertur
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## 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