LNMRCAR: Difference between revisions
(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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{{TAGDEF|LNMRCAR|.TRUE. {{!}} .FALSE.|.TRUE.}} | {{TAGDEF|LNMRCAR|.TRUE. {{!}} .FALSE.|.TRUE.}} | ||
Description: Write the {{FILE|NMRCAR.magres}} file for EFG calculations and [[Calculating the chemical shieldings|chemical shielding calculations]]. | Description: Write the {{FILE|NMRCAR.magres}} file for [[calculating the electric field gradient|EFG calculations]] and [[Calculating the chemical shieldings|chemical shielding calculations]]. | ||
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LCHIMAG}}, {{TAG|LEFG }} | {{TAG|LCHIMAG}}, {{TAG|LEFG}} | ||
[[Calculating the chemical shieldings]] | [[Calculating the chemical shieldings]] | ||
Latest revision as of 10:35, 16 March 2026
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
Calculating the chemical shieldings