[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Density functional theory for electrocatalysis
It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …
an electrochemical conversion process in the green and sustainable energy systems …
Pushing the frontiers of density functionals by solving the fractional electron problem
Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …
approximations suffer from systematic errors that arise from the violation of mathematical …
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 …
Improving results by improving densities: Density-corrected density functional theory
Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …
materials, because they usually provide useful accuracy at much lower computational cost …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
G Santra, N Sylvetsky, JML Martin - The Journal of Physical …, 2019 - ACS Publications
We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
Comprehensive benchmark results for the domain based local pair natural orbital coupled cluster method (DLPNO-CCSD (T)) for closed-and open-shell systems
In this study we examine the accuracy of domain-based local pair natural orbital coupled
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …
cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD (T)) on …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
MK Kesharwani, B Brauer… - The Journal of Physical …, 2015 - ACS Publications
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
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 …