On Sat, Oct 28, 2017, Andreas Tosstorff wrote:
> thank you both for your responses! which basis sets would you recommend
> using when using a solvent model? my understanding is that HF6-31g*
> tends to exaggerate polarization, which is why people use it when
> calculating charges in the gas phase to be then applied in MD in
> solution.
To be consistent with existing Amber force fields, it's should be fine to
use HF/6-31g* for both optimization and charge fitting; but just use PCM
for the first (optimization) step, then turn off PCM for the single-point
resp calculation.
....dac
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Received on Sat Oct 28 2017 - 18:00:02 PDT
