Charge transfer metrics

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5 days 21 hours ago - 5 days 20 hours ago #1625 by esther_b
Charge transfer metrics was created by esther_b
Dear all, 
I would like to do some calculations for charge transfer states with the SOS-CC2 & SOS-ADC(2) methods. I have seen in this paper  that the delta r_NTO descriptor is implemented in MRCC for TDDFT, are there any similar metrics available for wavefunction calculations?

Additionally, I would like to be able to visualise the difference densities between the ground & excited states, is this possible within the program or via the DENSITIES output file?

Thank you!
Esther 
Last edit: 5 days 20 hours ago by esther_b. Reason: altering question

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5 days 20 hours ago #1626 by mesterdavid
Replied by mesterdavid on topic Charge transfer metrics
Dear Esther,

The descriptor calculation can be activated using the "guido_ct=on" keyword. At the end of the output, both the ∆r and ∆r(NTO) values are printed.
Please note that, for the ADC(2)/CC2-based methods, the descriptor is evaluated using the singles part of the converged amplitudes, and the NTOs are calculated in the same way. This is actually a fairly good approximation.

Unfortunately, excited-state density is not available at the moment.

All the best,
Dávid
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