LHFCALC = .TRUE.
HFSCREEN = 0.3
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
LHFCALC = .TRUE.
HFSCREEN = 0.2
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
LHFCALC = .TRUE.
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
LHFCALC = .TRUE.
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19
- Using PBE POTCAR files
LHFCALC = .TRUE.
AEXX = 1.0
ALDAC = 0.0
AGGAC = 0.0
- With the default: AGGAX=1-AEXX=0.0
- Using PBE POTCAR files
Examples that use this tag
References
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
- ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
- ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
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