F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
Chemical Physics
2023-04-25 v1
Abstract
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances explicitly. We have extended our algebraic manipulation code \paldus to deal with the rems arising in the CC-F12 theory. We present the full working expressions for the one-electron density matrix (1RDM) and cumulant of the two-electron density matrix (-2RDM) in the framework of XCC-F12 theory. We discuss the possible approximations the expressions.
Cite
@article{arxiv.2304.11583,
title = {F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory},
author = {Aleksandra M. Tucholska and Marcin Modrzejewski and Robert Moszynski},
journal= {arXiv preprint arXiv:2304.11583},
year = {2023}
}