Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26165
Abstract: As known, the electron density of covalently bound halogen atoms is anisotropically distributed, making them potentially able to establish many weak interactions, acting at the same time as halogen bond donors and hydrogen bond acceptors.… read more here.
Keywords: displacement analysis; analysis; orbital chemical; charge displacement ... See more keywords
Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01093
Abstract: The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,… read more here.
Keywords: quintet; correlation; functional approximations; orbital functional ... See more keywords
Multilevel Approaches within the Local Pair Natural Orbital Framework.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00260
Abstract: The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performed while reproducing canonical CCSD(T) energies typically with chemical accuracy ( read more here.
Keywords: pair; framework; dlpno ccsd; accuracy ... See more keywords