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Anton Cherkasov
ach@iomc.ras.ru

I had some difficulties when using mixed basis set WTBS + 6-311G in Firefly 7.1.F (build number 5211).

I have been running the calculation of a large molecule (118 atoms) bis(amidinate) complex of Nd in a mixed basis set WTBS (atom Nd) + 6-311G (atoms H, Li, C, N, O, Cl). I used the WTBS basis set for the first time. Data of basis set were found in EMSL Basis Set Exchange. As a result of the calculation, I received wfn-file that I need to analyze the surface of the electron density in the AIMAll program (R.F.W. Bader, Theory of atoms in molecules). Unfortunately, I can not use it, AIMAll shows the message: «Invalid traditional wfn file! Normalization check failed. Could be due to orientation inconsistency».

I'm not the first time using wfn-files obtained by Firefly calculating. Nevertheless, the same problem I encounter for the first time. I assumed that the basis set was not normalized, but found in out-file of Firefly calculation the following message:

THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

Thus, I have a few questions:
1. Is the problem in the mixed basis set really?
2. What should I do to the Firefly calculation results get normalized wfn-file?

P.S. I attach to this message file with my mixed basis set.
P.P.S. Also, sorry my bad english, please.

Sincerely,
Anton Cherkasov

This message contains the 14 kb attachment [ wtbs6311g.lib.zip ]