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22.4.1 Alias density functionals

Additional functional keywords are also defined as convenient aliases. The following table gives the translations.
alias functionals Ref
B B88 [1]
B-LYP B88 + LYP  
B-P B88 + P86  
B-VWN B88 + VWN5  
B3LYP 0.2d0 EXACT + 0.72d0 B88 + 0.08d0 DIRAC + 0.81d0 LYP + 0.19d0 VWN5  
B3LYP3 0.2d0 EXACT + 0.72d0 B88 + 0.08d0 DIRAC + 0.81d0 LYP + 0.19d0 VWN3  
B3LYP5 0.2d0 EXACT + 0.72d0 B88 + 0.08d0 DIRAC + 0.81d0 LYP + 0.19d0 VWN5  
B88X B88 [1]
B97 0.1943d0 EXACT + B97DF  
B97R 0.21d0 EXACT + B97RDF  
BECKE B88 [1]
BH-LYP 0.5d0 EXACT + 0.5d0 B88 + LYP  
CS CS1  
D DIRAC  
HFB B88 [1]
HFS DIRAC  
LDA DIRAC + VWN5  
LSDAC PW92C [2]
LSDC PW92C [2]
LYP88 LYP  
PBE PBEX + PBEC [3]
PBE0 0.25d0 EXACT + 0.75d0 PBEX + PW91C [4]
PBEREV PBEXREV + PBEC  
PW91 PW91X + PW91C [5]
S DIRAC  
S-VWN DIRAC + VWN5  
SLATER DIRAC  
VS99 VSXC  
VWN VWN5  
VWN80 VWN5  


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molpro@molpro.net
Oct 10, 2007