I didn’t know until yesterday that the Q-Chem was able to calculate dynamics.
I ask you a very…low level questions because it is difficult(maybe unable, to me) to acquire a certain amount of knowledge by manual unlike other calculations.
First, I wander if it’s possible to use $opt or $solvent while AIMD calculations.
Second, I want to see C-C bond cleavage of dimer in MD.
Is it possible with AIMD?
Or if there any better choices for those calculations?
I ask for your understanding…thanks.
AIMD should work with implicit solvent, set SOLVENT_METHOD = … in the $rem section. Then the $solvent and perhaps $pcm input sections become relevant.
Not sure what want with $opt, maybe to put constraints on the dynamics? I do not think that is implemented.
Whether or not you see C-C bond cleavage depends on timescale and choice of initial velocities but in principle this is possible. You will need an electronic structure method that can handle the open-shell fragments that result.
Really helpful. Thanks a lot!