(Q60495095)

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

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

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main subject

density functional theory

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1

Trygve Helgaker

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Roger D. Amos

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Roger D. Amos

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3

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author name string

Philip J. Wilson

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2

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Nicholas C. Handy

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4

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language of work or name

English

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publication date

22 August 2000

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published in

Journal of Chemical Physics

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volume

113

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issue

8

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page(s)

2983-2989

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cites work

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

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https://api.crossref.org/works/10.1063%2F1.1287056

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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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https://api.crossref.org/works/10.1063%2F1.1287056

retrieved

21 January 2018

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

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https://api.crossref.org/works/10.1063%2F1.1287056

retrieved

21 January 2018

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

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https://api.crossref.org/works/10.1063%2F1.1287056

retrieved

21 January 2018

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

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https://api.crossref.org/works/10.1063%2F1.1287056

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21 January 2018

Note on Exchange Phenomena in the Thomas Atom

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

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21 January 2018

Ab Initio Studies of the [AX]2 Spin Systems ofcis- andtrans-N2F2

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reference URL

https://api.crossref.org/works/10.1063%2F1.1287056

retrieved

21 January 2018

Studies of an Isolated 15 N-15 N Spin Pair. Off-Angle Fast-Sample-Spinning NMR and Self-Consistent-Field Calculations for Diazo Systems

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reference URL

https://api.crossref.org/works/10.1063%2F1.1287056

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21 January 2018

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DOI

10.1063/1.1287056

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(Q60495095)

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

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