DFD3BJ parameters

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esmuigors
Posts: 43
Joined: 14 Nov 2018, 17:54
First name(s): Igors
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Last name(s): Mihailovs
Affiliation: Institute of Solid State Physics, University of Latvia
Country: Latvia

DFD3BJ parameters

Post by esmuigors » 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:
.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.
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?

Many thanks in advance. Output file is attached.
Attachments
IR11_495_crystal_monomer_Rtg_renum_phosph.out
(67.26 KiB) Downloaded 57 times

a_teale
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Joined: 02 Sep 2013, 14:38
First name(s): Andy
Last name(s): Teale

Re: DFD3BJ parameters

Post by a_teale » 29 Nov 2018, 16:59

Hi. Sorry the manual entry is not complete / clear. I'll try to update this.

The .D3PAR input line can be used, the parameters for the DFT-D3(BJ) run need to be in the order

s_6, alpha, a_1, s_8, a_2

Regarding the parameters for this functional, if you want to post the reference or values here I will update the internal lists so that in a future release they don't need to be manually entered.

esmuigors
Posts: 43
Joined: 14 Nov 2018, 17:54
First name(s): Igors
Middle name(s): N.
Last name(s): Mihailovs
Affiliation: Institute of Solid State Physics, University of Latvia
Country: Latvia

Re: DFD3BJ parameters

Post by esmuigors » 30 Nov 2018, 20:13

Thank You, prof. Teale!

The values are here:
https://www.chemie.uni-bonn.de/pctc/mul ... ctionalsbj

On the group homepage, there is also manual for DFT-D3, and it mentions that the Sherrill's group has issues their refitted version for the correction,[1] and in case of BJ-damping only the coefficients are changed. The coefficients for all functionals are available also separately in some Fortran file which apparently cannot be navigated without seeing the rest of the program (just an array of numbers).

[1] Smith, D. G. A.; Burns, L. A.; Patkowski, K.; Sherrill, C. D. J. Phys. Chem. Lett. 2016, 7, 2197.

With best regards,
Igors
Last edited by esmuigors on 30 Nov 2018, 20:29, edited 1 time in total.

esmuigors
Posts: 43
Joined: 14 Nov 2018, 17:54
First name(s): Igors
Middle name(s): N.
Last name(s): Mihailovs
Affiliation: Institute of Solid State Physics, University of Latvia
Country: Latvia

Re: DFD3BJ parameters

Post by esmuigors » 30 Nov 2018, 20:17

One more question…

There is no such parameter α (alpha) in D3(BJ). Should I put some random number in place of it? Because obviously I cannot just leave it out of the list…

a_teale
Posts: 9
Joined: 02 Sep 2013, 14:38
First name(s): Andy
Last name(s): Teale

Re: DFD3BJ parameters

Post by a_teale » 08 Dec 2018, 18:28

You are correct that the read in here requires something to be set for alpha, but it is indeed not relevant for the D3(BJ) run. I will fix this so we have separate keywords to read in the parameters for each model. I'll update the manual accordingly too. In the meantime you can just set an arbitrary value. Thanks for pointing out the issues here.

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