Question about RT-EOM-CCSD and also about RT-TDDFT

[Rafael de Assunção]

Hello everyone,

I'd like to ask if there's already a publicly available implementation of Real-Time EOM-CCSD in NWChem since I'm interested in calculating absorption spectra. I've read a few articles and seen that it appears to exist in an already implemented way, but after searching the documentation, I couldn't find about it. And I was wondering if it is still a closed module under development.

And also a question about RT-TDDFT, but specifically about the MOCAP (molecular orbital complex absorbing potential) sub-block, and I would like to know if anyone knows of any efficient way to determine the EMIN to be used in the sub-block other than the one described by the article cited in the documentation.

Any help would be very much appreciated!

Regards,

Rafael