LRHFCALC: Difference between revisions

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Revision as of 12:18, 18 October 2023

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

Description: LRHFCALC selects the decomposition of the exchange functional for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.


If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.[1][2][3] The screening parameter is specified by means of the HFSCREEN tag.

The setting of the RSHXLDA and RSHXPBE functionals is shown on the page listing the hybrid functionals.


Mind:

Related tags and articles

LHFCALC, HFSCREEN, AEXX, LTHOMAS, list of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag