Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
[HTML][HTML] SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with …
In this work, we present a linear scaling formulation of the coupled-cluster singles and
doubles with perturbative inclusion of triples (CCSD (T)) and explicitly correlated geminals …
doubles with perturbative inclusion of triples (CCSD (T)) and explicitly correlated geminals …
Local energy decomposition of open-shell molecular systems in the domain-based local pair natural orbital coupled cluster framework
Local energy decomposition (LED) analysis decomposes the interaction energy between
two fragments calculated at the domain-based local pair natural orbital CCSD (T)(DLPNO …
two fragments calculated at the domain-based local pair natural orbital CCSD (T)(DLPNO …
Delocalisation of photoexcited triplet states probed by transient EPR and hyperfine spectroscopy
S Richert, CE Tait, CR Timmel - Journal of Magnetic Resonance, 2017 - Elsevier
Photoexcited triplet states play a crucial role in photochemical mechanisms: long known to
be of paramount importance in the study of photosynthetic reaction centres, they have more …
be of paramount importance in the study of photosynthetic reaction centres, they have more …
Effect of electron correlation on intermolecular interactions: a pair natural orbitals coupled cluster based local energy decomposition study
The development of post-Hartree–Fock (post-HF) energy decomposition schemes that are
able to decompose the HF and correlation components of the interaction energy into …
able to decompose the HF and correlation components of the interaction energy into …
Thermal half-lives of azobenzene derivatives: Virtual screening based on intersystem crossing using a machine learning potential
S Axelrod, E Shakhnovich… - ACS Central …, 2023 - ACS Publications
Molecular photoswitches are the foundation of light-activated drugs. A key photoswitch is
azobenzene, which exhibits trans–cis isomerism in response to light. The thermal half-life of …
azobenzene, which exhibits trans–cis isomerism in response to light. The thermal half-life of …