Quote:Beulahsu Jan 17th 6:46 pmHi,
Can somebody let me know if the following definitions of the functionals are correct? Just want to make sure I am defining them correctly. I would really appreciate your help.
B3PW91: xc acm
Note that b3pw91 in G09 is different from acm
To replicate energies obtained with b3pw91 using g09 in nwchem you need to use
xc HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 perdew91 0.81 pw91lda 1.00
as per [[1]].
For the following functional input:
1. xc acm
2. xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 1 Perdew91 0.81
3. xc HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 perdew91 0.81 pw91lda 1.00
4. g09/b3pw91
using 6-31+G* on an unoptimised water molecule you get
1. -76.358375905073 Hartree
2. -76.358375905072
3. -76.355784373093
4. -76.3557851653
On bigger molecules the difference is even larger.
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