(Q56959000)

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Assessment of density functional methods for nuclear magnetic resonance shielding calculations

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Assessment of density functional methods for nuclear magnetic resonance shielding calculations (English)

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author name string

Gábor Magyarfalvi

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1

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Peter Pulay

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2

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language of work or name

English

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publication date

15 July 2003

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published in

Journal of Chemical Physics

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volume

119

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issue

3

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page(s)

1350-1357

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cites work

Electronic structure calculations on workstation computers: The program system turbomole

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21 January 2018

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

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21 January 2018

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

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21 January 2018

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

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21 January 2018

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

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21 January 2018

Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

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21 January 2018

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

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21 January 2018

Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields

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21 January 2018

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

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21 January 2018

A theoretical case study of type I and type II beta-turns

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21 January 2018

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10.1063/1.1581252

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(Q56959000)

Assessment of density functional methods for nuclear magnetic resonance shielding calculations

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