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Re: Fatal error in DOVESHIFTX, error code = -1

FF admin
firefly@classic.chem.msu.su


Dear Alexandra,

the problem is in using spherical basis functions together with the 6-31G basis set. As a general rule, older basis sets are usually designed to use Cartesian d functions. In particular, the following sets in Firefly should be used with Cartesian d functions:
STO-NG, N-21G, N-31G, SBKJC, HW, DH, DZV, TZV, MINI, and MIDI.

If you disable the d5 option ($CONTRL d5=.f.), it will work.

Best regards,
Vladimir.


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