Calculations of magnetic susceptibility of some molecules by the variational method using ab initio wave functions
β Scribed by R.M. Aminova; G.K. Zakirova
- Book ID
- 113257348
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 253 KB
- Volume
- 231
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to