Molcas Forum

cuplmu

Member

Registered: 2023-06-16

Posts: 5

Precision of non-adiabatic couplings (NACs)

Hi everyone,

we are currently calculating non-adiabatic couplings (NACs) for a larger molecule (ca 80 atoms) with a relatively constant energy gap of 1-2 eV between the states and get NACs on the scale of 10^-4 to 10^-5. How do you estimate the precision to be for analytical and numerical NACs? Are values in this magnitude meaningful or is this noise?

Thanks for your help.