Hi,..
I Think for single point calculation usinh DFT should use Quantum
Computation program like Gamess-US or Gaussian.
If I'm wrong please correct me.
Setyanto Tri Wahyudi
Biophysics
IPB University
Pada tanggal Sen, 25 Mar 2019 19.40 Anthony Bogetti <
anthony.bogetti.gmail.com menulis:
> Hi,
>
> I’d like to perform single point energy calculations at the SCC-DFTB level
> of theory on a small organic molecule. What is the most efficient way to do
> this in amber? I just need the energy. I’d like to do it in amber because I
> want to see if the amber-specific parameter for the DFTB method meet my
> needs.
>
> Thanks,
> Anthony
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Received on Mon Mar 25 2019 - 06:00:04 PDT
