Spin‐component‐scaled electron correlation methods
Abstract Spin‐component‐scaled (SCS) electron correlation methods for electronic structure
theory are reviewed. The methods can be derived theoretically by applying special …
theory are reviewed. The methods can be derived theoretically by applying special …
Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost
T Schwabe, S Grimme - Accounts of chemical research, 2008 - ACS Publications
The thermodynamic properties of molecules are of fundamental interest in physics,
chemistry, and biology. This Account deals with the developments that we have made in the …
chemistry, and biology. This Account deals with the developments that we have made in the …
[HTML][HTML] A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent …
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 …
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme - The Journal of chemical physics, 2006 - pubs.aip.org
A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density …
We present a quantum chemistry benchmark database for general main group
thermochemistry, kinetics, and noncovalent interactions (GMTKN24). It is an unprecedented …
thermochemistry, kinetics, and noncovalent interactions (GMTKN24). It is an unprecedented …
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
A simplified approach to treating the electron correlation energy is suggested in which only
the α-β component of the second order Møller–Plesset energy is evaluated, and then scaled …
the α-β component of the second order Møller–Plesset energy is evaluated, and then scaled …
Benchmarking density functional methods against the S66 and S66x8 datasets for non‐covalent interactions
Dispersion‐corrected density functional theory is assessed on the new S66 and S66x8
benchmark sets for non‐covalent interactions. In total, 17 different density functionals are …
benchmark sets for non‐covalent interactions. In total, 17 different density functionals are …