Author Topic: B97-3c  (Read 756 times)

chemistza

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B97-3c
« on: September 10, 2018, 03:25:07 pm »
Hi,

The new composite B97-3c method available in TM 7.3 does not yet appear to be documented. I assume it is defined with functional name: b97-3c; is the dispersion specified similarly to PBEh-3c (i.e. $disp3 -bj -abc) in the control file?

Many thanks
Chris

uwe

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Re: B97-3c
« Reply #1 on: January 18, 2019, 05:26:31 pm »
Hi Chris,

if you choose b97-3c as functional and switch on DFT-D ($disp3 bj), it will automatically add the three-body terms. But it does of course no harm if you include it explicitly by adding -abc to the $disp3 option.
So setting the functional name and adding $disp3 bj is sufficient.

TmoleX does, by the way, also allows one to use B97-3c, just make sure to switch from DFT to DFT+Dispersion in the method panel.

A remark: While you are allowed to use any basis set you like, B97-3c is designed for the mTZVP set (more or less def-TZVP, but with some modifications for some elements like a different polarization function).

Regards,

Uwe