Has anyone run a BOMD on deMon2k? and compared it with the BOMD scheme on orca?

I get a lower amount of steps in orca, compared to deMon2k. In deMon2k I use something like: DYNAMICS STEP=1.2 MAX=50000 INT=10 BASIS Y (QECP11|SD) Li (DZVP) H (DZVP) ECPS Y...

26 September 2024 352 0 View