LRHFCALC: Difference between revisions
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*If {{TAG|LRHFCALC}}{{=}}.TRUE., then automatically {{TAG|LHFCALC}}{=}}.TRUE. | |||
*By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value. | *By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value. | ||
*Only LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part.}} | *Only LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part.}} | ||
Revision as of 19:57, 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: {{{2}}} |
.TRUE.
- 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.}}
Related tags and articles
LHFCALC, HFSCREEN, AEXX, LTHOMAS, list_of_hybrid_functionals