[adf-list]来自tddft的偶极矩阵元素

Lindsey Madison. Lindseymadison2015在U.northwestern.edu.
周2014年6月3日23:46:39

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?

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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