A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking

Kamal Majee, Ján Šimunek, Jozef Noga +1

We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon…