TURBOMOLE Modules => Define => Topic started by: chemistza on September 10, 2018, 03:25:07 pm

Title: B97-3c
Post by: chemistza on September 10, 2018, 03:25:07 pm

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
Title: Re: B97-3c
Post by: uwe 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).