Abstract
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more accurate than multicomponent CCSD for the calculation of proton affinities and absolute energies. An approximation is introduced that includes only (T) or [T] contributions from mixed electron-nuclear excitations, which significantly reduces computational effort with only small changes in protonic properties.
Connections
Explore this paper’s authors, topics and related work.
Building this map preview
BZPEER is loading the nearby papers, people, topics and institutions for this page.
Reviews 0
Write a review
No reviews yet.
Discussion 0
Add a comment
No comments yet.