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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.


next up previous contents index
Next: RI Up: Keywords for Modules Dscf Previous: UHF   Contents   Index
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