LRHFCALC: Difference between revisions

Revision as of 18:37, 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.
Only LDA or PBE can be used for the short-range part.

@@ Line 6: / Line 6: @@
 {{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 only LDA or PBE can be used for short-range part.}}
+*Only LDA or PBE can be used for the short-range part.}}
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