DFT calculations

Command dft leads you to the menu:

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 [22]. For main group compounds we recommend b3-lyp; note that GAUSSIAN uses partly different implementations [22].

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