MO calculation

[wuhen]

hello, i want do a molecule orbital calculation and do a electronic density analysis, but do not how to make it and use what drawing software to get its imagine? 
thanks 

[jan]

Hi
If you want to plot MO and e-densities you should take a look at the Turbomole tutorial chapter 12 "Visualisation of densities and orbitals".
Actually you dont need an extra calculation for this. Simply take a calculation that is finished, add "$pointval dens" or & $pointval mo x-y" in the control
file  and rerun dscf with the option -proper (x-y defines the range of obirtals). That should do it. If you want a special file format for the orbitals consult the manual for further details.
Regards

[wuhen]

many thanks, jan , for you answer,  the problem has been solved