subroutine for transition dipole moment

Hanning Chen chenh... at gmail.com
Sun Apr 15 04:43:52 CEST 2012


Hi, CP2K Community,

  I am looking for a subroutine to calculate transition dipole moment
between two KS orbitals (or two basis set functions). Please let me know
whether there exists such a subroutine, or there is an alternative way.

  Specifically, what I need is <phi_A | x | phi_B>

  Thanks.

Hanning
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