[DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu Apr 1 17:44:03 CEST 2010


Hello Tokoyama,

You can obtain part of the information you need with DFTB+.
The next release of DFTB+ (1.1) will print out the dipole
moment for non-periodic neutral systems.

Generally in DFT the wavefunction is not an eigenstate of S**2,
except for the special case of closed shell systems. DFTB also has this
problem.

Could you explain what the keyword 'GRADIENT' calculates? Does this
print the energy derivative with position, or is it the nuclear electric
field gradient, or some other property?

Regards

Ben

s043035 at center.wakayama-u.ac.jp wrote:
> Dear all,
> 
> 
>  I'm usually using both DFTB+ and Gaussian03.
>  I need and want to output GRADIENT and DIPOLE and S**2 in DFTB+.
>  GRADIENT and DIPOLE and S**2 is usually output in Gaussian03 outputfile
> (*.log) or checkpoint file(*.chk).
>  How should I output those, please? (How shoul I use Command of DFTB+ ?)
> 
>  Thank you.
> 
> -----------------------
>  Tokoyama
> 
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user

-- 
     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263



More information about the DFTB-Plus-User mailing list