LRHFCALC: Difference between revisions

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Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
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If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short- and long-range parts for calculations with the range-separated hybrid RSHX functional.{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The  screening is specified by means of the {{TAG|HFSCREEN}} tag.
If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short-range and long-range parts for calculations with the range-separated hybrid RSHX functional.{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The  screening is specified by means of the {{TAG|HFSCREEN}} tag.


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

Revision as of 18:20, 17 October 2023

LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE. 

Description: LRHFCALC selects a decomposition of the exchange functional for calculations with the range-separated hybrid RSHX functional.


If LRHFCALC=.TRUE. the exchange operator is decomposed into short-range and long-range parts for calculations with the range-separated hybrid RSHX functional.[1][2] The screening is specified by means of the HFSCREEN tag.

Related tags and articles

LHFCALC, HFSCREEN, AEXX, list_of_hybrid_functionals

Examples that use this tag