LRHFCALC: Difference between revisions

Revision as of 18:34, 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 (density functional) and long-range (Hartee-Fock) parts for calculations with the range-separated hybrid RSHX functional.^[1]^[2] The screening parameter is specified by means of the HFSCREEN tag.

Mind:

By default, AEXX=1 for the RSHX functional, but can be set to another value.
Note that only LDA or PBE can be used for short-range part.

@@ Line 3: / Line 3: @@
 Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
 ----
-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 (density functional) and long-range (Hartee-Fock) 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|
-* 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 only LDA or PBE can be used for short-range part.}}
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