Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.
Perera A, Gauss J, Verma P, Morales JA.
Perera A, et al. Among authors: gauss j.
J Chem Phys. 2017 Apr 28;146(16):164104. doi: 10.1063/1.4979680.
J Chem Phys. 2017.
PMID: 28456206
Like in a previous implementation with effective one-electron operators [J. Gauss et al., J. Phys. Chem. A 113, 11541-11549 (2009)], our implementation utilizes analytic CC second derivatives and, therefore, classifies as a true CC linear-response treatment. …
Like in a previous implementation with effective one-electron operators [J. Gauss et al., J. Phys. Chem. A 113, 11541-1 …