I'm trying to optimize a large number of structures( above thousand) with 60 atoms in each. I need a cheap method for optimization. I came across DFTB , which can be helpful for my calculation. Its there is Gaussian and Cp2K but I don't know if there is any module or keyword specific for such calculations. Can anyone please help me with the inputs ?
Hi,
I am not sure if Gaussian can perform DFTB calculations but with cp2k you can do it. However, from my experience it is much easier to go with DFTB+ as it is well documented. xtb is even easier, haven the GFN1, GFN2 and other method implemented.
You can also give curcuma a try, which has batch optimisation for many structures using gfn1 and gfn2 via a tblite interface
https://dftbplus.org/about-dftb
https://github.com/grimme-lab/xtb/releases/tag/v6.6.0
https://github.com/conradhuebler/curcuma
https://github.com/tblite/tblite
Good luck and best regards
Conrad
Conrad Hübler Thank you for responding. I did learn about xtb which is available with ORCA. But I could only run single point calculation. Any suggestions on how to do optimization ? I am not sure if I have right keyword.
Bijaya Pathak There are two ways to use GFN method if it has already been shipped with orca. Either use them directly with xtb program by adding --opt as argument, or in orca using the
!XTB2 OPT
keywords. You can also use the LBFGS minimiser in the MD module.
However, you have to get it manually for orca if you install orca on your own.
Hope this helps.
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