TDKS job with two input pulses?

Questions
#1

Dear all,
I am trying to execute a TDKS job with a CAP. I would need to excite the system with two-color pulses. I am just starting to work with Q-CHEM. I don’t see how to implement two input fields, is that doable?
Thaks a lot!
Carles

#2

It’s not one of the options that we coded up. Would be relatively easy to do at the level of source code, but I don’t think it’s possible at the level of input file. Basically CW, impulse (delta-function), and Gaussian fields, as described here:

or here:
https://manual.q-chem.com/5.4/sec_TDKS_JobControl.html

If you think you’re in a position to add this feature and would like some help, please feel free to get in touch with me.

#3

Dear John,

Thanks a lot for your reply. Indeed I would be very interested in adding this feature to the source code. I also think it would not be difficult, since different input fields in the end only add. This would open possibilities for the TDKS+CAP new module to be used for X-Ray nonlinear simulations (see e.g. https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c06950). I have some experience coding, but I don’t know at the moment the structure of Q-Chem.

Best regards,
Carles

#4

Okay, I am easy to find on the internet. If you are a developer already please get in touch and I’d be happy to set up a zoom about what to modify. If you are not a developer, it is easy to become one, see here: Q-Chem Developers | Q-Chem