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Alex Granovsky
gran@classic.chem.msu.su

could you please attach the wfn file for inspection?
The exact format Firefly uses for wfn file slightly differs
depending on the number of AOs, MOs etc...;  specifically,
if the numbers cannot be represented as integers using traditional
wfn-style formatted fields, it tries to extend these fields to
use more digits. Could it be the reason of incompatibility?
Anyway, I'd be glad to know what is the format of
"non-traditional wfn" file for this package.

Regards,
Alex Granovsky

On Tue Apr 27 '10 1:46am, Anton Cherkasov wrote
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>Hello all!

>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