Meaning of the LMODELHF = .TRUE. flag
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Meaning of the LMODELHF = .TRUE. flag
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
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Meaning of the LMODELHF = .TRUE. flag
Hi,
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