Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.

2017

We present a parallel implementation to compute electron spin resonance g-tensors at the coupled-cluster singles and doubles (CCSD) level which employs the ACES III domain-specific software tools for scalable parallel programming, i.e., the super instruction architecture language and processor (SIAL and SIP), respectively. A unique feature of the present implementation is the exact (not approximated) inclusion of the five one- and two-particle contributions to the g-tensor [i.e., the mass correction, one- and two-particle paramagnetic spin-orbit, and one- and two-particle diamagnetic spin-orbit terms]. Like in a previous implementation with effective one-electron operators [J. Gauss et al.,…