Parameter set "trans3d-0-1"

The set has been developed for organic molecules including O, N, C, H with first row transition metal elements Sc, Ti, Fe, Co, and Ni. Tests for molecules containing atomic pairs between H/C/N/O and Sc/Ti/Fe/Co/Ni are published in  [JCTC07].

The current parameters works quite well for geometries, for which the bond length usualy differ from B3LYP/SDD+6-31G* at the accuracy level of 0.06A-0.1A on average while the bond angle differ by about 10-20 degree. The energetics differ about 15 kcal/mol. The spin splitting energy is often qualitatively correct by the absolute value can be off by as large as 30-50 kcal/mol. In general, the energetics predicted with this set has to be taken with causion and needs more thorough tests for molecules that contain these parameterized transition metal elements.

For more detailed information about the set of parameter performance, please refer to [JCTC07].

Relevant publications

[JCTC07] Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T. J. Chem. Theory and Comput.,3(4),1349-136 (2007).

Publications to be cited

(Co,Fe,Ni,Sc,Ti) - (C,H,N,O), Co - Co, Fe - Fe, Ni - Ni, Sc - Sc, Ti - Ti [JCTC07]

Required sets


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