[CPMD-list] VDW

[Philip Shemella]

Dear List,

I've been going through 2006 Chem Phys paper* that includes the VDW 
parameters.  My question is regarding the scale factors (using O_TE and 
C_TE as an example):

To go from PBE parameters (shown in Table 2) to BLYP I should divide 
Cab6 = -9.728 by SC = 0.85 and Rab = 4.773 by SR = 0.80 (PBE scale 
factors) and then multiply by the BLYP scale factors of SC = 2.37 and SR 
= 1.06?

Of course I will still test, but I definitely wanted to ask before 
investing too much time.


Thanks,
Phil




* Ref 73: "van der Waals corrections to density functional theory 
calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, 
water, PBE, and CPMD", Robert W Williams and Daksh Malhotraa, Chemical 
Physics, Volume 327, Issue 1, 21 August 2006, Pages 54-62