### DFD3BJ parameters

Posted:

**28 Nov 2018, 00:09**Dear Dalton people,

I am confused about how to perform calculations with CAM-B3LYP and DFT-D3(BJ) correction. As I got the following error in SIRIUS:

@ Reason: ERROR: DFT-D3 Func. Dep. Paras. Unknown

I actually know the parameters (awkwardly, from Gaussian Reference), but I have no idea how to supply them to the program. There is the keyword .D3PAR, as described in the Manual:

Many thanks in advance. Output file is attached.

I am confused about how to perform calculations with CAM-B3LYP and DFT-D3(BJ) correction. As I got the following error in SIRIUS:

@ Reason: ERROR: DFT-D3 Func. Dep. Paras. Unknown

I actually know the parameters (awkwardly, from Gaussian Reference), but I have no idea how to supply them to the program. There is the keyword .D3PAR, as described in the Manual:

But these are obviously D3-ZERO coefficients (for zero dumping in the first range). I need s.D3PAR READ (LUINP,*) D3_s6_inp, D3_alp_inp, D3_rs6_inp, D3_rs_18_inp, D3_s18_inp

- keyword for specifying the s
_{6}, α, s_{r,6}, s_{r,8}and s_{8}parameters of the DFT-D3 methods.

Note, take care to match the parameter values to the correct version of the DFT-D3

correction.

_{6}, s_{8}, a_{1}and a_{2}, as they are labeled in Grimme et al.'s article! How to specify them in DALTON?Many thanks in advance. Output file is attached.