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Questions related from Henry Nicole González Ramírez
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 348 0 View