transition dipole moment

[arek1arek]

Dear All,

Is it possible to calculate the transition dipole moment between two excited states with Turbomole?

Arek

[christof.haettig]

At which level? DFT, SCF, CIS, CC2?

[acapobia]

I'm sorry if I update this old post, however, since  the question remained unsolved and since i am interested in sos expressions like < e | mu | e' >, e and e' being excited states, I'll ask that question again: is there a way (TM510 or TM6.0) to get transition dipole moments between two excited states at DFT or CC2 level ?

Thank you all in advance.

amedeo

[christof.haettig]

For CC2 this will become available with the next release TM6.1.

Christof

[Hyunjong]

Hello,

I am sorry to update such an old topic, but I would like to ask again since my case is related. Back in 2009 there was an answer about this, but now I am working with a heavy molecule (ZnTPP, ~77 atoms), so I need to clarify.

Because of the system size, I would like to use the DFT level to calculate transition moments between excited states more efficiently. I once tried with CC2, but it took more than a month and I had to abort the calculation.

So I have two questions:

1. With Turbomole 7.9, is it possible to calculate transition moments between excited states at the DFT level?

2. Is it normal that a CC2 calculation for a system like ZnTPP would take more than one month, or does this indicate I might be doing something wrong?

Thank you very much for your time and advice.

Best regards,
Hyunjong