Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn−Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules

Calculation of the 4,5-dihydro-1,3,2-dit

Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn–Sham hybrid density functional and configuration interaction methods: a comparative study

✍ Saba M. Mattar; Jeremy Durelle 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTA•) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over s