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Re^2: Failure in projecting lower to higher basis set

pejer
fajriah@gmail.com


I've tried to specify only the $BASIS and it works. But then, I've got error message:

INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

CONDITION NUMBER OF OVERLAP MATRIX IS:  4.29731159E+00
*** ERROR READING THE MO COEFFICIENTS AT   1  89
    THE INPUT VALUES WERE   2   1

Does it means that i was wrong in defining NORB? I put the NORB from "NUMBER OF OCCUPIED ORBITALS" in output file of 6-31G run.

For NEXTRA keyword, it means that I have to set "6" for every C and N atoms, and "3" for every H atom, right?

I use spherical functions for both 6-31G and 6-31G(d,p) because of this statement : "Not using spherical functions for these sets can result in discrepancies in energies and/or poor SCF convergence"  (Firefly manual, page 68). I think I misunderstand this because "these" word means for several basis sets being mentioned.


Best regards


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