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### DFT calculations

STATUS OF DFT_OPTIONS:
DFT is NOT used
functional b-p
gridsize m3

ENTER DFT-OPTION TO BE MODIFIED

func: TO CHANGE TYPE OF FUNCTIONAL
grid: TO CHANGE GRIDSIZE
on:   TO SWITCH ON  DFT
Just <ENTER>, q or '*' terminate this menu.
To activate DFT input on and then specify the grid for the quadrature of exchange-correlation terms. TURBOMOLE offers grids 1 (coarse) to 7 (finest), and the multiple grids m3 to m5 [4]. The latter employ a coarser grid during SCF iterations, and grid 3 to grid 5 in the final SCF iteration and the gradient evaluation. Default is grid m3, for clusters with more than 50 atoms use m4.

The functionals supported are obtained with the command func:

 SURVEY OF AVAILABLE EXCHANGE-CORRELATION ENERGY FUNCTIONALS FUNCTIONAL | TYPE | EXCHANGE | CORRELATION | REFERENCES --------------------------------------------------------------------- slater-dirac- | LDA | S | | 1,2 exchange | | | | s-vwn | LDA | S | VWN(V) | 1-3 vwn | LDA | | VWN(V) | 3 s-vwn_Gaussian | LDA | S | VWN(III) | 1-3 pwlda | LDA | S | PW | 1,2,4 becke-exchange | GGA | S+B88 | | 1,2,5 b-lyp | GGA | S+B88 | LYP | 1,2,6 b-vwn | GGA | S+B88 | VWN(V) | 1-3,5 lyp | GGA | | LYP | 6 b-p | GGA | S+B88 | VWN(V)+P86 | 1-3,5,7 pbe | GGA | S+PBE(X) | PW+PBE(C) | 1,2,4,8 tpss | MGGA | S+TPSS(X) | PW+TPSS(C) | 1,2,4,14 bh-lyp | HYB | 0.5(S+B88) | LYP | 1,2,5,6,9 | | +0.5HF | | b3-lyp | HYB | 0.8S+0.72B88 | 0.19VWN(V) | 1-3,5,6,10 | | +0.2HF | +0.81LYP | b3-lyp_Gaussian | HYB | 0.8S+0.72B88 | 0.19VWN(III) | 1-3,5,6,10 | | +0.2HF | +0.81LYP | pbe0 | HYB | 0.75(S+PBE(X)) | PW+PBE(C) | 1,2,4,8,11 | | +0.25HF | | tpssh | HYB | 0.9(S+TPSS(X)) | PW+TPSS(C) | 1,2,4,14,15 | | +0.1HF | | lhf | EXX | EXX | | 12,13 b97-d | GGA | B97 refit | B97 refit | 16 b2-plyp | DHYB |0.47(SB88)+0.53HF|0.73LYP+0.27PT2| 17

Default is b-p, i.e. B-P86, which is probably best for the whole of Chemistry [23]. For main group compounds we recommend b3-lyp; note that GAUSSIAN uses partly different implementations [23].

The programs dscf and grad are used to carry out conventional DFT treatments, i.e. J and K are evaluated without approximations.

TURBOMOLE 15888