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