Questions about AIMD calculations

Questions
#1

Greetings,

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.

#2

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.

1 Like
#3

Really helpful. Thanks a lot!