Using ADC(2)/MP2 simulation

[Derreck Wanlambok Nongspung]

Derreck Wanlambok Nongspung

24 Mar 2026, 18:21:58

to Newton-X

Dear Newton-X users,

I am currently trying to perform  S1 to S0 deactivation employing  ADC(2)/MP2 methodology. As ADC(2) is a single reference method...it is recommended to stop the dynamics when this energy gap becomes too small (and possibly continue only in the ground state)." 

After the trajectories stop when the S1-S0 energy gap is < 0.2 eV, how would I continue the simulation in the ground state with MP2?

Thank you very much for your time.

Regards,
Derreck WN
Research Scholar
Department of Chemistry
IIT Guwahati, Assam
781039, Indi