| 11:57:03 AM PDT - Mon, Oct 1st 2012 |
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Unfortunately, we do not have this functionality implemented.
So, it means that if you want the root #7 you need to ask for 7 roots.
The best solution to this problem is to track the root of interest only.
However, this requires a good starting vectors (usually of better quality
than the CIS vectors used in the current implementation).
I will be trying to utilize our active-space EOMCCSd approach for this purpose.
I should have a working version of new solver available next year.
Best,
Karol
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