Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations.

By Frank Neese. Journal of Chemical Physics, 2005

685 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/83337cff5782a53bdf9ef7dc48c697104dae8375

Citations in the corpus

• The ORCA program system (2012, methodology): “20 In the presence of near orbital degeneracy, all of these parameters can be computed on the basis of CASSCF, MR-CI, or NEVPT2 calculations using QDPT methods, as described above.”