LNMRCAR

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Revision as of 10:14, 16 March 2026 by Huebsch (talk | contribs) (Created page with "{{TAGDEF|LNMRCAR|.TRUE. {{!}} .FALSE.|.TRUE.}} Description: Write the {{FILE|NMRCAR.magres}} file for EFG calculations and chemical shielding calculations. ---- When calculating the chemical shieldings or calculating the electric field gradient, {{TAG|LNMRCAR|T}} writes the {{FILE|NMRCAR.magres}} in [https://www.ccpnc.ac.uk/docs/magres Magres format]. Mind that, while the Magres format does not clearly state if the :Ca...")
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LNMRCAR = .TRUE. | .FALSE.
Default: LNMRCAR = .TRUE. 

Description: Write the NMRCAR.magres file for EFG calculations and chemical shielding calculations.

When calculating the chemical shieldings or calculating the electric field gradient, LNMRCAR = T writes the NMRCAR.magres in Magres format. Mind that, while the Magres format does not clearly state if the macroscopic susceptibility should be included, here it is included in the chemical shielding.

Related tags and articles

LCHIMAG, LEFG

Calculating the chemical shieldings

Calculating the electric field gradient

Workflows that use this tag

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