LRHFCALC: Difference between revisions

Revision as of 18:58, 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 LDA (or PBE) and long-range Hartree-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 AEXX can be set to another value.
Only LDA (GGA=CA or PZ) or PBE (GGA=PBE) can be used for the short-range density functional part.

@@ Line 7: / Line 7: @@
 {{NB|mind|
 *By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value.
-*Only LDA or PBE can be used for the short-range density functional part.}}
+*Only LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PBE) can be used for the short-range density functional part.}}
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