Effects of partial triple excitations in atomic coupled cluster calculations

Details Effects of partial triple excitations in atomic coupled cluster calculations Effects of partial triple excitations in atomic coupled cluster calculations

2007-07-24

arxiv.org/abs/0707.3585v1

Chem. Phys. Lett., vol 442, 150 (2007)

Physics

Atomic Physics

5 EPS figures, Latex 2e

Scientific paper

10.1016/j.cplett.2007.05.052

In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that CCSD(T) estimates the ionization potentials (IPs) and the valence electron removal energies quite accurately for alkali atoms and singly ionized alkaline earth ions, but yields unphysical energy levels for atoms and/or ions with partially filled sub-shell like C II. We further demonstrate that the higher body excitation effects can be incorporated more effectively through the unitary coupled cluster theory (UCC) compared to the CCSD(T) method.

Affiliated with

Also associated with

No associations

Rating

Effects of partial triple excitations in atomic coupled cluster calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Effects of partial triple excitations in atomic coupled cluster calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Effects of partial triple excitations in atomic coupled cluster calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-440645