Transition moments between excited states

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Transition moments between excited states

Post by arabisch » 26 Jun 2015, 22:04

Dear All,

Concerning the use of DALTON 2013 to get all elements of the transition dipole matrix between excited states (<n|u|m> where n,m are not zero):

do we get just the permanent dipole moments <n|u|n> as: <n|u|n> - <0|u|0>

or also <n|u|m> (where n,m are not equal) are given as: <n|u|m> - <0|u|0>?


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Re: Transition moments between excited states

Post by hjaaj » 27 Jun 2015, 13:36

The operators in response theory are actually "Û = û - <0|û|0>".

Thus "<n|Û|n> = <n|û|n> - <0|û|0>",
while "<0|Û|n> = <0|û|n>" and "<n|Û|m> = <n|û|m>"
because "<n|n>=1", "<0|n>=0", and "<n|m>=0 (n≠m)".

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