NMRCAR.magres - Revision history

Huebsch: /* Related tags and articles */

2026-03-16T10:42:14Z

Huebsch at 10:39, 16 March 2026

2026-03-16T10:39:25Z

← Older revision		Revision as of 10:39, 16 March 2026
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	The {{FILE\|NMRCAR.magres}} file is writte when [[calculating the chemical shieldings]] or [[calculating the electric field gradient]] if {{TAG\|LNMRCAR\|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite\|liborio:jcp:2018}}. Mind that, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility\|macroscopic susceptibility]] should be included, here it is included in the chemical shielding.		The {{FILE\|NMRCAR.magres}} file is writte when [[calculating the chemical shieldings]] or [[calculating the electric field gradient]] if {{TAG\|LNMRCAR\|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite\|liborio:jcp:2018}}. Mind that, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility\|macroscopic susceptibility]] should be included, here it is included in the chemical shielding.

	{{Available\|6.6.0}}		{{Available\|6.6.0}}

Huebsch at 10:39, 16 March 2026

2026-03-16T10:39:18Z

← Older revision		Revision as of 10:39, 16 March 2026
Line 1:		Line 1:
			The {{FILE\|NMRCAR.magres}} file is writte when [[calculating the chemical shieldings]] or [[calculating the electric field gradient]] if {{TAG\|LNMRCAR\|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite\|liborio:jcp:2018}}. Mind that, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility\|macroscopic susceptibility]] should be included, here it is included in the chemical shielding.

	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	The {{FILE\|NMRCAR.magres}} file is writte when [[calculating the chemical shieldings]] or [[calculating the electric field gradient]] if {{TAG\|LNMRCAR\|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite\|liborio:jcp:2018}}. Mind that, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility\|macroscopic susceptibility]] should be included, here it is included in the chemical shielding.

	== Related tags and articles ==		== Related tags and articles ==

Huebsch: Created page with "{{Available|6.6.0}} The {{FILE|NMRCAR.magres}} file is writte when calculating the chemical shieldings or calculating the electric field gradient if {{TAG|LNMRCAR|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite|liborio:jcp:2018}}. Mind that..."

2026-03-16T10:39:02Z

Created page with "{{Available|6.6.0}} The {{FILE|NMRCAR.magres}} file is writte when calculating the chemical shieldings or calculating the electric field gradient if {{TAG|LNMRCAR|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite|liborio:jcp:2018}}. Mind that..."

New page

{{Available|6.6.0}}
The {{FILE|NMRCAR.magres}} file is writte when [[calculating the chemical shieldings]] or [[calculating the electric field gradient]] if {{TAG|LNMRCAR|T}} (default). The file format followes the [https://www.ccpnc.ac.uk/docs/magres Magres format] in order to allow easy analysis using e.g. [https://ccp-nc.github.io/magresview-2/ magresview] or the Python package [https://ccp-nc.github.io/soprano/intro.html Soprano] {{cite|liborio:jcp:2018}}. Mind that, while the Magres format does not clearly state if the [[:Category:NMR#Magnetic_susceptibility|macroscopic susceptibility]] should be included, here it is included in the chemical shielding.

== Related tags and articles ==

{{TAG|LCHIMAG}}, {{TAG|LEFG }}

[[Calculating the chemical shieldings]], [[Calculating the electric field gradient]]

{{sc|LNMRCAR|HowTo|Workflows that use this tag}}

== References ==

[[Category:INCAR tag]][[Category:NMR]]

← Older revision		Revision as of 10:42, 16 March 2026
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	== Related tags and articles ==		== Related tags and articles ==

	{{TAG\|LCHIMAG}}, {{TAG\|LEFG }}		{{TAG\|LCHIMAG}}, {{TAG\|LEFG }}, {{TAG\|LNMRCAR}}

	[[Calculating the chemical shieldings]], [[Calculating the electric field gradient]]		[[Calculating the chemical shieldings]], [[Calculating the electric field gradient]]