Author Topic: How can I get transition density?  (Read 5370 times)

ylniu

  • Newbie
  • *
  • Posts: 8
  • Karma: +0/-0
How can I get transition density?
« on: March 10, 2009, 12:01:10 AM »
Dear all

  When I calculate the singlet excited state of irrep a of some molecule, I will get transition density vector file "sing_a". I know that the transition density is represented as following:

\rho_n (x) = \sum_{ia} \left[ X^{(n)}_{ia} + Y^{(n)}_{ia} \right] \varphi_i (x) \varphi_a (x)

  But, I don't know the order of X^{(n)}_{ia} and Y^{(n)}_{ia} stored in sing_a?

  How can I get the transition density from turbomole?

  Could anyone please give me some suggestions?

Thanks

Yingli Niu