Next: 18.2 Options
Up: 18.1 Density Functionals
Previous: 18.1.40 VWN: Vosko-Wilk-Nusair (1980)
Additional functional keywords are also defined as convenient aliases. The
following table gives the translations.
- LDA
- S+VWN
- DIRAC
- S
- B88
- B
- B88X
- B
- LYP88
- LYP
- B-LYP
- B88+LYP88
- B3LYP
- 0.72*B88+0.08*S+0.81*LYP88+0.19*VWN+0.2*exact exchange
- B97
- B97DF+0.1943*exact exchange
- B97R
- B97RDF+0.21*exact exchange
- PBE0
- PBE0DF+0.25*exact exchange
- LSDAC
- PW92C
- LSDC
- PW92C
- VS99
- VSXC
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002