[DFTB-Plus-User] First and second hyperpolarizabliities

[Ben Hourahine]

Dear Sharma,

as Bálint explains, there is currently no automatic calculation of
hyperpolarizabilities in DFTB+. You can however make a finite
difference electric field calculation for these properties for
molecular (and some periodic) geometries. Look for details of the
ElectricField keyword in the manual, in conjunction with the paper by
Nénon and Champagne.

REgards

Ben


On 30/07/14 12:12, Bálint Aradi wrote:
> Dear Sharma,
> 
>> Can I calculate the first and second hyperpolarizabilities using
>> DFTB+. If yes, can you provide input section for that.
> 
> This is not part of DFTB+ (yet). I'd suggest to ask Sébastien
> Nénon, who sent the reference the other day, directly whether they
> are interested in a colaboration with you on calculating those
> properties.
> 
> Best regards,
> 
> Bálint
> 
> 
> 
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