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
