Author Topic: NumForce module with direct SCF DFT methods  (Read 5691 times)

Dempsey

  • Jr. Member
  • **
  • Posts: 19
  • Karma: +0/-0
NumForce module with direct SCF DFT methods
« on: November 23, 2021, 12:08:28 PM »
Hi,

I'm a new Turbomole user and I've been having trouble getting the aoforce module to run with COSMO. I switched over to NumForce and found that NumForce calculations only run with RI-DFT. This could be a problem for me as I want to use the PBE0 functional which doesn't work well with RI-DFT and thus I'm in this situation where I need direct SCF + COSMO + NumForce/aoforce but I cannot have it all.

Is it intentional that the NumForce module only works for RI-DFT i.e. "NumForce -ri > force.out" or should it work with direct SCF methods too?



antti_karttunen

  • Sr. Member
  • ****
  • Posts: 229
  • Karma: +1/-0
Re: NumForce module with direct SCF DFT methods
« Reply #1 on: November 23, 2021, 09:28:15 PM »
Hi,

It is true that NumForce+COSMO runs only with ridft (not dscf). But you can use PBE0 functional with ridft just fine (unless you are using some rather old version of TM). Just turn on ri in define and ridft will run PBE0 calculations fine (control file will have the $rij keyword). Some more details in this white paper: https://arxiv.org/pdf/1610.07779.pdf

Best,
Antti
« Last Edit: November 23, 2021, 09:40:33 PM by antti_karttunen »

Dempsey

  • Jr. Member
  • **
  • Posts: 19
  • Karma: +0/-0
Re: NumForce module with direct SCF DFT methods
« Reply #2 on: February 16, 2022, 01:54:21 PM »
Hi Antti,

Thank you for your rapid response and apologies for mine being so delayed, I somehow didn't see that you replied despite checking many times. Part of my issue was resolved, I realised that I have to call NumForce -ri > force.out to ensure NumForce runs with the ridft module and thus works with COSMO calculations. I also have these calculations working with the PBE0 functional so thank you.

Should the aoforce module work with COSMO? It seems to fail for me saying "CPKS iterations did not converge". I have tried increasing $forceiterlimit and changing $forceconv. I find it quite useful to be able to view my vibrational modes using aoforce2g98 however I haven't been able to find a method like this if I perform the vibrational frequency analysis using NumForce. The NumForce module works well on my system but aoforce does not. Could you provide a reason for this?

Kind Regards,
Dempsey

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 229
  • Karma: +1/-0
Re: NumForce module with direct SCF DFT methods
« Reply #3 on: February 16, 2022, 09:05:14 PM »
Hi,

aoforce module does work with COSMO. But if you encounter convergence issues, you may need to tune some keywords as discussed here: https://forum.turbomole.org/index.php?topic=1105.0. I normally use NumForce with COSMO. You will still be able to use aoforce2g98 with COSMO. After running the NumForce job, go to the subdirectory numforce and execute
aoforce2g98 aoforce.out > freq.log
This will give you the "synthetic" Gaussian output as usual.

Best,
Antti

Dempsey

  • Jr. Member
  • **
  • Posts: 19
  • Karma: +0/-0
Re: NumForce module with direct SCF DFT methods
« Reply #4 on: February 17, 2022, 10:58:20 AM »
Hi,

Is it possible to visualize vibrations produced using NumForce? There's no numforce2g98 or equivalent is there?

Best,
Dempsey

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 229
  • Karma: +1/-0
Re: NumForce module with direct SCF DFT methods
« Reply #5 on: February 17, 2022, 12:01:09 PM »
Hi,

sorry, I was bit unclear. You can always find aoforce.out also after NumForce run, fromthe numforce directory. The final step of NumForce is always run with aoforce. So you can use aoforce2g98 also with NumForce.

Best,
Antti

Dempsey

  • Jr. Member
  • **
  • Posts: 19
  • Karma: +0/-0
Re: NumForce module with direct SCF DFT methods
« Reply #6 on: February 17, 2022, 12:54:07 PM »
Hi,

Ah, I see! Much appreciated!

Best,
Dempsey