Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals
β Scribed by Maslen, P. E.; Ochsenfeld, C.; White, C. A.; Lee, M. S.; Head-Gordon, M.
- Book ID
- 111947672
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 102 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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__ HartreeβFock calculation. For the rota
A. Chakrabarti (b), A. Haras (c), M. Witko (c), and B. Tepper (a) (a) Fritz-Haber-
This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets