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

[s043035 at center.wakayama-u.ac.jp]

Hello Dr. B. Hourahine,

Thank you for some answer.
(1)Dipole moment  -> I'll be able to use DFTB+(1.1) (NOT Periodic 
neutral systems).
   Can I print out Dipole moment of Periodic neutral systems with DFTB+(
Version above 1.1) in the future?

(2)GRADIENT  ->  Cartesian Gradient
   I mean the former (the energy derivative with position).
   
(3)Hessian  (Additional question)
   How should I use Command of DFTB+ to print out Hessian, please?

Thank you.

------------------------------
  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