search

adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
32 stars 19 forks source link

Excited state rotatory strength #170

Open dpadula85 opened 7 months ago

dpadula85 commented 7 months ago

Hello,

I've seen this paper by Prof. Dreuw, where they compute excited state CD. One would need all the rotatory strengths from a specific excited state to a bunch of other excited states. I was wondering whether this is already possible with the current version of adcc: from the documentation it does not seem so, and also trying to access attributes of an ExcitesStates object does not seem to contain information about transitions between excited states.

If I am correct that this is not possible, is there some workaround where by writing some code I could obtain the quantities I am interested in?

Thanks in advance for you help, D.

Edit: sorry, maybe I should look into this?

maxscheurer commented 7 months ago

Hi,

indeed, the State2States is the right spot to look at. I have never done the excited state CD calculation, but in principle it should work out of the box. I will try to come up with a minimal example, pinging @apapapostolou anyways in case I forget 😬

dpadula85 commented 7 months ago

Hi @maxscheurer,

I tried on a small example and it does work. I'll try to check whether data make sense with something known. Sorry, this was easy and did not even need an issue, maybe you can delete if you wish.

D.