Meaning of the LMODELHF = .TRUE. flag
Posted: Fri Aug 29, 2014 6:26 pm
Dear All,
I noticed in the OUTCAR LMODELHF variable, with the following description:
short range full HF, long range fraction AEXX
Could anyone confirm that the following input:
LHFCALC = .TRUE.
AEXX = 0.31
HFSCREEN = 0.2
LMODELHF = .TRUE.
Results in the full HF in the short-range, PBE0 with 31% HF in the
long range, and range separated parameter of 0.2 A-1 ?
Thanks,
Alex
I noticed in the OUTCAR LMODELHF variable, with the following description:
short range full HF, long range fraction AEXX
Could anyone confirm that the following input:
LHFCALC = .TRUE.
AEXX = 0.31
HFSCREEN = 0.2
LMODELHF = .TRUE.
Results in the full HF in the short-range, PBE0 with 31% HF in the
long range, and range separated parameter of 0.2 A-1 ?
Thanks,
Alex