A method for computing the spin-dipolar coupling tensor based on semiempirical MNDOC-CI wave functions is described. To simulate the neglect of differential diatomic overlap (NDDO) approximation, LΓΆwdin-orthogonalized Gaussian-type orbitals (GTOs) were used to evaluate the two electron integrals ove
β¦ LIBER β¦
On the possibilities of semiempirical calculations of zero-field splitting parameters
β Scribed by A. Pullman; E. Kochanski
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 393 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0020-7608
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