Publication date
December 2019
DOIAbstract
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. Bugfixes in this release Bugfix: i->i' contribution is calculated correctl
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. Bugfixes in this release Bugfix: i->i' contribution is calculated correctl
Theoretical Dispersion Spectrum calculation by the Generalized Reflection and Transmission Metho
DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From t...
Conventional density functional theory (DFT) fails to describe accurately the London dispersion esse...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
The D4 model is presented for the accurate computation of London dispersion interactions in density ...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
We extend the previously developed geometrical correction for the inter- and intramolecular basis se...
Feature release of API improvements. Fortran API can now access dispersion properties (CN, charges,...
Correction to “Experimental Verification of Force Fields for Molecular Dynamics Simulations Using Gl...
ConspectusQuantum chemical methods are nowadays able to determine properties of larger chemical syst...
Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
We demonstrate that the dispersion-corrected density functional theory (DFT-D) schemes fall short of...
The file attached to this record is the author's final peer reviewed version. The Publisher's final ...
Theoretical Dispersion Spectrum calculation by the Generalized Reflection and Transmission Metho
DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From t...
Conventional density functional theory (DFT) fails to describe accurately the London dispersion esse...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
The D4 model is presented for the accurate computation of London dispersion interactions in density ...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
We extend the previously developed geometrical correction for the inter- and intramolecular basis se...
Feature release of API improvements. Fortran API can now access dispersion properties (CN, charges,...
Correction to “Experimental Verification of Force Fields for Molecular Dynamics Simulations Using Gl...
ConspectusQuantum chemical methods are nowadays able to determine properties of larger chemical syst...
Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to...
A damped London dispersion interaction is generally adopted in empirical dispersion corrections on d...
We demonstrate that the dispersion-corrected density functional theory (DFT-D) schemes fall short of...
The file attached to this record is the author's final peer reviewed version. The Publisher's final ...
Theoretical Dispersion Spectrum calculation by the Generalized Reflection and Transmission Metho
DFTB is a method that parameterize the DFT through a taylor expansion of a referance density. From t...
Conventional density functional theory (DFT) fails to describe accurately the London dispersion esse...
Add to ORKG