LRHFCALC: Difference between revisions

Revision as of 19:20, 17 October 2023

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

Description: LRHFCALC selects the 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 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=PE) can be used for the short-range density functional part.

@@ Line 3: / Line 3: @@
 Description: {{TAG|LRHFCALC}} selects the 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 LDA (or PBE) and long-range Hartree-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.
+If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock 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|

Revision as of 19:20, 17 October 2023

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