LRHFCALC: Difference between revisions
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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 parameter 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 parameter is specified by means of the {{TAG|HFSCREEN}} tag. | ||
{{NB|mind | {{NB|mind| | ||
* By default, {{TAG|AEXX}}=1 for the RSHX functional, but can be set to another value. | * By default, {{TAG|AEXX}}=1 for the RSHX functional, but can be set to another value. | ||
* Note that can only be used when the density functional part is LDA or PBE.}} | * Note that can only be used when the density functional part is LDA or PBE.}} | ||
Revision as of 18:32, 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 parameter is specified by means of the HFSCREEN tag.
| Mind: {{{2}}} |
Related tags and articles
LHFCALC, HFSCREEN, AEXX, LTHOMAS, list_of_hybrid_functionals