TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: arek1arek on April 11, 2008, 09:39:48 PM

Title: transition dipole moment
Post by: arek1arek on April 11, 2008, 09:39:48 PM

Dear All,

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

Arek

Title: Re: transition dipole moment
Post by: christof.haettig on April 15, 2008, 03:02:44 PM

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

Title: Re: transition dipole moment
Post by: acapobia on September 10, 2009, 10:20:51 AM

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

Title: Re: transition dipole moment
Post by: christof.haettig on September 14, 2009, 09:19:57 AM

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

Christof