Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Simple recipe for implementing computati

Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory

✍ Klopper, Wim 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 2 views

The computation of the relativistic correction to the first order in 1rc 2 , where c is the velocity of light, is implemented at the levels of coupled cluster and many-body perturbation theory. The relativistic correction is obtained by applying direct perturbation theory through the first order, an