LNICSALL: Difference between revisions
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{{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to {{FILE|NICS}}. | {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to {{FILE|NICS}}. | ||
{{NB|mind|If {{TAGO|LNICSALL|True}} is set, and {{FILE|POSNICS}} is also present, {{TAG|LNICSALL}} will take precedent.}} | {{NB|mind|If {{TAGO|LNICSALL|True}} is set, and {{FILE|POSNICS}} is also present, {{TAG|LNICSALL}} will take precedent.}} | ||
Revision as of 12:47, 21 March 2025
LNICSALL = .TRUE. | .FALSE.
Default: LNICSALL = .FALSE.
Description: LNICSALL=.TRUE. calculates the NICS at the positions on the fine FFT grid NGXF x NGYF x NGZF.
Warning: Not yet released!
This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.
LNICSALL=.TRUE. ensures that the FFT grid NGXF x NGYF x NGZF is used to calculate the NICS (nucleus-independent chemical shift) points. These chemical shieldings will be printed to NICS.
Mind: If LNICSALL = True is set, and POSNICS is also present, LNICSALL will take precedent.
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