[adf-list]来自tddft的偶极矩阵元素

Alexei Yakovlev. yakovlev在scm.com
2014年12月4日12:11:10 Cest 2014

Dear Lindsey,

On 03/06/2014 23:46, Lindsey Madison wrote:
> Hello All,
>
> I am interested in looking at the dipole matrix elements between 
> virtual Kohn-Sham orbitals and other virtual Kohn-Sham orbitals.  I am 
> aware of the "print dipolemat" option that outputs the dipole matrix 
> elements between ground-state (occupied) and virtual Kohn-Sham 
> orbitals from a TDDFT calculation. I am wondering if there is a 
> related input option that will calculate and print out and  the matrix 
> element for combinations of virtual orbitals? If not, has anyone here 
> considered this issue or calculated any matrix elements with the 
> virtual orbitals?
As far as I can see from the code, calculation of the similar 
virtual-virtual matrix elements is not implemented in ADF. So printing 
them is not possible without much additional work.

Kind regards,
Alexei
>
> Thank you for your time!
>
> Sincerely,
> Lindsey Madison
>
> -------------------------------------------------------------
>
> Ph.D. Candidate
> Schatz and Ratner Groups
> Chemistry Department
> Northwestern University
> Evanston, IL 60208
>
>
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