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 …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
Systematic optimization of long-range corrected hybrid density functionals
A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
OA Vydrov, J Heyd, AV Krukau… - The Journal of chemical …, 2006 - pubs.aip.org
We consider a general class of hybrid density functionals with decomposition of the
exchange component into short-range and long-range parts. The admixture of Hartree-Fock …
exchange component into short-range and long-range parts. The admixture of Hartree-Fock …
Full implementation, optimization, and evaluation of a range-separated local hybrid functional with wide accuracy for ground and excited states
We report the first full and efficient implementation of range-separated local hybrid
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …
Screened hybrid density functionals for solid-state chemistry and physics
Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …
extraordinarily successful in providing accurate, computationally tractable treatments of …