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 s6, s8, a1 and a2, as they are labeled in Grimme et al.'s article! How to specify them in DALTON?.D3PAR READ (LUINP,*) D3_s6_inp, D3_alp_inp, D3_rs6_inp, D3_rs_18_inp, D3_s18_inp
- keyword for specifying the s6, α, sr,6, sr,8 and s8 parameters of the DFT-D3 methods.
Note, take care to match the parameter values to the correct version of the DFT-D3
correction.
Many thanks in advance. Output file is attached.