LRHFCALC: Difference between revisions

Revision as of 13:27, 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- and long-range parts for calculations with the range-separated hybrid RSHX functional^[1]^[2]

@@ Line 3: / Line 3: @@
 Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the range-separated hybrid RSHX functional.
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-If LRHFCALC=.TRUE. the decomposition of the exchange operator (in a range separated hybrid functional) into a short range and a long range part.
+If LRHFCALC=.TRUE. the exchange operator is decomposed into short- and long-range parts for calculations with the range-separated hybrid RSHX functional{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}}
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