Abstract
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, Löwdin-orthogonalized Gaussian-type orbitals (GTOs) were used to evaluate the two electron integrals over the spin-dependent Breit–Pauli Hamiltonian. Tests and applications of the method involve carbene, tetramethyleneethane, twisted ethylene, and ring-opened oxirane biradical. The results provide a definition of the Tx, Ty, and Tz triplet wave functions, the set of principal magnetic molecular axes, and the spin-spin-only values of the zero-field splitting parameters D and E. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 446–453, 2000
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