| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382745 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠Zero-field splitting formula is developed to calculate the spin-orbit contribution. ⺠We use Douglas-Kroll-Hess Hamiltonian and Møller-Plesset perturbation theory. ⺠The calculated ZFS parameters almost agree with those by the CASSCF/MRMP2 method.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Terutaka Yoshizawa, Takahito Nakajima,