The density functional calculation of nuclear shielding constants using London atomic orbitals
about
NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.Calculation of current densities using gauge-including atomic orbitals.Calculation and analysis of NMR spin-spin coupling constants.Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting.Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method.The importance of current contributions to shielding constants in density-functional theory.MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.The ab initio calculation of molecular electric, magnetic and geometric properties.Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.Local-density approximation, hierarchy of equations, functional expansion, and adiabatic connection in current-density-functional theory.Non-perturbative calculation of molecular magnetic properties within current-density functional theory.DFT calculations of d0M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic propertiesGaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systemsExchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fieldsComparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theoryExchange vector potentials in current-density functional theoryDetermination of frequency-dependent polarizabilities using current density-functional theory
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The density functional calculation of nuclear shielding constants using London atomic orbitals
description
article
@en
im Dezember 1995 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 1995
@uk
name
The density functional calcula ...... s using London atomic orbitals
@en
The density functional calcula ...... s using London atomic orbitals
@nl
type
label
The density functional calcula ...... s using London atomic orbitals
@en
The density functional calcula ...... s using London atomic orbitals
@nl
prefLabel
The density functional calcula ...... s using London atomic orbitals
@en
The density functional calcula ...... s using London atomic orbitals
@nl
P2093
P2860
P356
P1476
The density functional calcula ...... s using London atomic orbitals
@en
P2093
Aaron M. Lee
Nicholas C. Handy
Susan M. Colwell
P2860
P304
10095-10109
P356
10.1063/1.469912
P407
P577
1995-12-15T00:00:00Z