LRHFCALC: Difference between revisions

Revision as of 18:31, 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.

{{{2}}}

@@ 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 is specified by means of the {{TAG|HFSCREEN}} tag. By default, {{TAG|AEXX}}=1.
+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
+* 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.}}
 == Related tags and articles ==
@@ Line 9: / Line 13: @@
 {{TAG|HFSCREEN}},
 {{TAG|AEXX}},
+{{TAG|LTHOMAS}},
 [[list_of_hybrid_functionals|list_of_hybrid_functionals]]