TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: ylniu on March 10, 2009, 12:01:10 AM

Title: How can I get transition density?
Post by: ylniu 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