Double‐hybrid density functionals
Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …
conventional density functional theory (DFT) exchange and correlation are replaced by …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
[HTML][HTML] Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled …
In this communication, an improved perturbative triples correction (T) algorithm for domain
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
The nonlocal kernel in van der Waals density functionals as an additive correction: An extensive analysis with special emphasis on the B97M-V and ωB97M-V …
A Najibi, L Goerigk - Journal of Chemical Theory and …, 2018 - ACS Publications
The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …
gained considerable interest over the past decade. While in a strictest sense, energy …
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …
the new GMTKN30 database for general main group thermochemistry, kinetics and …
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry …
We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree–Fock exchange
In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
S Grimme - Journal of computational chemistry, 2006 - Wiley Online Library
A new density functional (DF) of the generalized gradient approximation (GGA) type for
general chemistry applications termed B97-D is proposed. It is based on Becke's power …
general chemistry applications termed B97-D is proposed. It is based on Becke's power …
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
We analyze the error compensations that are responsible for the relatively good
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …
performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry …