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Re^3: WTBS + 6-311G mixed basis set

Alex Granovsky


sorry for delay on my side.

I'll contact AIMAll authors to find out the origin of problems.
I'll keep you posted on possible solutions to this problem.


On Wed May 5 '10 10:50pm, Anton Cherkasov wrote
>I attach to this message wfn-file in zip archive.

>> Could it be the reason of incompatibility?

>Unfortunately, now I can not exactly answer this question, but I think that yes.

>Anton Cherkasov

>On Fri Apr 30 '10 6:33pm, Alex Granovsky wrote

>>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.

>>Alex Granovsky

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