(Q39485246)

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Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

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scholarly article

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Europe PubMed Central

12 September 2017

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations (English)

1 reference

Europe PubMed Central

12 September 2017

Trygve Ulf Helgaker

3

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Trygve Helgaker

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Andrew M. Teale

object named as

Andrew M Teale

1

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object named as

David J Tozer

4

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author name string

Ola B Lutnæs

2

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Europe PubMed Central

12 September 2017

Jürgen Gauss

5

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Europe PubMed Central

12 September 2017

language of work or name

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1 January 2013

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Europe PubMed Central

12 September 2017

Journal of Chemical Physics

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Europe PubMed Central

12 September 2017

138

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Europe PubMed Central

12 September 2017

2

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Europe PubMed Central

12 September 2017

024111

1 reference

Europe PubMed Central

12 September 2017

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

1 reference

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A fifth-order perturbation comparison of electron correlation theories

1 reference

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Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.

1 reference

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Assessment of density functional methods for nuclear magnetic resonance shielding calculations

1 reference

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H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits.

1 reference

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Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules

1 reference

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Basis-set convergence in correlated calculations on Ne, N2, and H2O

1 reference

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Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

1 reference

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

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Inhomogeneous Electron Gas

1 reference

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1 reference

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Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

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Generalized Gradient Approximation Made Simple

1 reference

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Density-functional thermochemistry. III. The role of exact exchange

1 reference

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Direct method for optimized effective potentials in density-functional theory.

1 reference

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Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?

1 reference

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21 January 2018

Uniqueness of the iterative solution of the optimized effective potential equation

1 reference

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Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuation.

1 reference

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Electric and magnetic properties of carbon monoxide by molecular-beam electric-resonance spectroscopy

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Additional studies concerning the existence of "O3F2"

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Effect of Electronegativity and Magnetic Anisotropy of Substituents on C13and H1Chemical Shifts in CH3X and CH3CH2X Compounds

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CYANOGEN FLUORIDE

1 reference

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Carbon Dioxide Laser Saturation Spectroscopy and the Hyperfine Structure of Monosubstituted Ozone 16O16O17O and 16O17O16O

1 reference

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21 January 2018

The Rotational Spectrum of SO(2) and the Determination of the Hyperfine Constants and Nuclear Magnetic Shielding Tensors of (33)SO(2) and SO(17)O.

1 reference

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21 January 2018

Density-functional theory in strong magnetic fields

1 reference

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A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O

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21 January 2018

The density functional calculation of nuclear shielding constants using London atomic orbitals

1 reference

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21 January 2018

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10.1063/1.4773016

1 reference

Europe PubMed Central

12 September 2017

1 reference

Europe PubMed Central

12 September 2017

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