DFT

$dft
 functional b-p
 gridsize m3

for DFT calculations one has to specify the functional and the grid (for the quadrature of the exchange correlation part). The settings above are default: both lines can be left out if the B-P86 functional and grid m3 are required. Other useful functionals supported are:

b-lyp

b3-lyp

b3-lyp_Gaussian

(equivalent to the Gaussian98 keyword B3LYP with VWNIII)

bh-lyp

s-vwn

s-vwn_Gaussian

(equivalent to the Gaussian98 keyword SVWN with VWNIII)

tpss

tpssh

Possible grids are 1-5 and m3-m5 where grid 1 is coarse (least accurate) and 5 most dense. We recommend however the use of so-called multiple grids m3-m5: SCF iterations with grid 1-3, final energy and gradient with grid 3-5. Usually m3 is fine: for large or delicate systems, try m4. For a reference calculation with a very fine grid and very tight thresholds use 'reference' as grid specification instead of 'gridsize xy'.

Note: the functionals b3-lyp_Gaussian and s-vwn_Gaussian are made available only for comparability with Gaussian. The functional VWNIII is much less well founded than VWN5 and the TURBOMOLE team does not recommend the use of VWNIII.