LRHFCALC: Difference between revisions

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If {{TAG|LRHFCALC}}=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.{{cite|iikura:jcp:2001}}{{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 functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.{{cite|iikura:jcp:2001}}{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag.


For RSHXLDA and RSHXPBE one needs to set ({{TAG|GGA}}{{=}}CA or PZ) and PBE ({{TAG|GGA}}{{=}}PE), respectively.
The setting of the RSHXLDA and RSHXPBE functionals is shown at [[list_of_hybrid_functionals|list_of_hybrid_functionals]].


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Revision as of 08:05, 18 October 2023

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

Description: LRHFCALC selects the decomposition of the exchange functional for calculations with the range-separated hybrids RSHXLDA or RSHXPBE functionals.


If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.[1][2][3] The screening parameter is specified by means of the HFSCREEN tag.

The setting of the RSHXLDA and RSHXPBE functionals is shown at list_of_hybrid_functionals.


Mind:

Related tags and articles

LHFCALC, HFSCREEN, AEXX, LTHOMAS, list_of_hybrid_functionals

Examples that use this tag