Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
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 …
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
T Charpentier - Solid state nuclear magnetic resonance, 2011 - Elsevier
In 2001, Mauri and Pickard introduced the gauge including projected augmented wave
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
Extended benchmark set of main-group nuclear shielding constants and NMR chemical shifts and its use to evaluate modern DFT methods
CJ Schattenberg, M Kaupp - Journal of Chemical Theory and …, 2021 - ACS Publications
An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
Assessment of a Coulomb-attenuated exchange–correlation energy functional
The recently proposed CAM-B3LYP exchange–correlation energy functional, based on a
partitioning of the r− 112 operator in the exchange interaction into long-and short-range …
partitioning of the r− 112 operator in the exchange interaction into long-and short-range …
Assessing the accuracy of local hybrid density functional approximations for molecular response properties
A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …
properties like excited states, ionization potentials within the GW framework, polarizabilities …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
[HTML][HTML] A local hybrid exchange functional approximation from first principles
Local hybrid functionals are a more flexible class of density functional approximations,
allowing for a position-dependent admixture of exact exchange. This additional flexibility …
allowing for a position-dependent admixture of exact exchange. This additional flexibility …
Efficient and accurate prediction of nuclear magnetic resonance shielding tensors with double-hybrid density functional theory
Analytic calculation of nuclear magnetic resonance chemical shielding tensors, based on
gauge-including atomic orbitals, is implemented for double-hybrid density functional theory …
gauge-including atomic orbitals, is implemented for double-hybrid density functional theory …
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin–
rotation constants are calculated using coupled-cluster singles–doubles (CCSD) theory and …
rotation constants are calculated using coupled-cluster singles–doubles (CCSD) theory and …